organic compounds 78 HeÂctor Novoa de Armas et al. C 24 H 36 O 6 Acta Cryst. (2000). C56, 78±79 Comment Experimental
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1 organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN In connection with our studies on the synthesis and characterization of bioactive steroids, we determined the molecular structure of 3-acetoxy-5,6-dihydroxybisnorcholanic acid 22!16 lactone, (I), an intermediate compound in the synthesis of the 3,5,6-triol and 3,5-diol-6-keto compounds. The starting material was the steroidal alkaloid solasodine, isolated from Solanum globiferum Dunae, a plant that grows in the elds of Cuba. These products will be tested as plant growth promoters. The absolute con guration was assumed to be the same as that of previous related structures (Novoa de Armas et al., 1999), and con rmed the one predicted beforehand from the synthetic route. Fig. 1 shows the molecular structure of the title compound, (I), with the corresponding numbering scheme. The C3ÐO31 bond of the acetoxy group is equatorially oriented and ( )- antiperiplanar to the C3ÐC4 bond. The presence of the acetoxy group bonded to C3 does not disturb the chair conformation of the ring A of the steroidal nucleus. Ring A has a highly symmetrical chair conformation with all asymmetry parameters below 6.4 (3) (Duax et al., 1976). Rotational symmetry is dominant, a pseudo-c 2 axis intercepts the C3ÐC4 bond with asymmetry parameters C 2 (C3ÐC4) = 3.2 (3), C S (C1) = 4.4 (2) and C S (C3) = 0.7 (2). The average magnitude of the torsion angles is (12). Rings B 3b-Acetoxy-5a,6b-dihydroxybisnorcholanic acid 22!16 lactone HeÂctor Novoa de Armas, a *² Oswald M. Peeters, a Norbert M. Blaton, a Camiel J. De Ranter, a RamoÂn PomeÂs HernaÂndez, b Jose L. Mola, c Carlos SerafõÂn PeÂrez, c Leticia SuaÂrez GarcõÂa, c MartõÂn A. Iglesias c and Francisco Coll Manchado c a Laboratorium voor Analytische Chemie en Medicinale Fysicochemie, Faculteit Farmaceutische Wetenschappen, Katholieke Universiteit Leuven, Van Evenstraat 4, B-3000 Leuven, Belgium, b Centro Nacional de Investigaciones CientõÂficas, DivisioÂn de QuõÂmica, Apartado 6990, La Habana, Cuba, and c Laboratorio de Productos Naturales, Facultad de QuõÂmica, Universidad de La Habana, Apartado 10400, La Habana, Cuba Correspondence hector.novoa@farm.kuleuven.ac.be Received 6 July 1999 Accepted 1 September 1999 In the title compound, C 24 H 36 O 6, the ester linkage in ring A is equatorial. The six-membered rings A, B and C have chair conformations. The ve-membered ring D adopts a 13,14half-chair conformation and the E ring adopts an envelope conformation. The A/B, B/C and C/D ring junctions are trans, whereas the D/E junction is cis. and C have chair conformations, as expected (Pfeiffer et al., 1985). The ve-membered ring D adopts a 13,14-half-chair conformation (Altona et al., 1968) and the E ring, which has a carbonyl group instead of an additional spiro ring, adopts an envelope conformation with the ap at C17 on the opposite side of the mean plane of ring E to the methyl substituent C21. In related steroids reported in the Cambridge Structural Database (Allen & Kennard, 1993) that have a spirostan F ring (Novoa de Armas et al., 1999), the E ring has a half-chair conformation. The A/B, B/C and C/D ring junctions are trans, whereas the D/E junction is cis. The bond distances and valence angles are close to the expected values (Honda et al., 1996). The packing of the molecules is assumed to be dictated mainly by intermolecular OÐHO hydrogen bonds, and by intermolecular CÐHO interactions (Taylor & Kennard, Comment ² On leave from: Centro de QuõÂmica FarmaceÂutica, Departamento de AnaÂlisis, Apartado 16042, La Habana, Cuba. Figure 1 Plot showing the atomic numbering scheme. Displacement ellipsoids are drawn at the 50% probability level for non-h atoms; H atoms have been omitted for clarity. 1982). The molecules are linked into an in nite two-dimensional network, with base vectors [100] and [010], by means of the OÐHO hydrogen bonds (Table 2). Experimental The starting material was the steroidal alkaloid solasodine. The alkaloid was transformed to 3,16-dihydroxy-5-bisnorcholenic acid 22!16 lactone, dissolved in dry pyridine with Ac 2 O, and converted to the 3-acetate. The acetate was treated with m-chloroperoxybenzoic acid in CH 2 Cl 2 to give a mixture of the and epoxides, with about 30% of the component. Upon treatment with 60% HClO 4 in aqueous acetone, the mixture yielded (I) with a melting point of 536± 538 K. Crystals were grown by slow evaporation from ethanol. 78 HeÂctor Novoa de Armas et al. C 24 H 36 O 6 Acta Cryst. (2000). C56, 78±79
2 organic compounds Crystal data C 24 H 36 O 6 M r = Orthorhombic, P a = (4) A Ê b = (5) A Ê c = (4) A Ê V = (3) A Ê 3 Z =4 D x = Mg m 3 Cu K radiation Data collection Siemens P4 four-circle diffractometer!/2 scans Absorption correction: scan (North et al., 1968) T min = 0.679, T max = measured re ections 2865 independent re ections 2668 re ections with F 2 >2(F 2 ) Re nement Re nement on F 2 R[F 2 >2(F 2 )] = wr(f 2 ) = S = re ections 278 parameters H-atom parameters constrained = A Ê Cell parameters from 42 re ections = 5.03±28.80 = mm 1 T = 293 K Prism, colourless mm R int = max = h = 1! 6 k = 1! 11 l = 1! 42 3 standard re ections every 100 re ections intensity decay: 4.0% w = 1/[ 2 (F o 2 ) + (0.0791P) P] where P =(F o 2 +2F c 2 )/3 (/) max = max = 0.39 e A Ê 3 min = 0.24 e A Ê 3 Extinction correction: SHELXL97 (Sheldrick, 1997) Extinction coef cient: (5) Table 2 Hydrogen-bonding geometry (A Ê, ). DÐHA DÐH HA DA DÐHA O5ÐH5O32 i (4) 173 O6ÐH6O5 ii (3) 150 C3ÐH3O6 iii (4) 155 C16ÐH16O23 iv (3) 131 Symmetry codes: (i) 1 x; y 1 2 ; 1 2 z; (ii) x 1; y; z; (iii) 1 x; y; z; (iv) 1 2 x; 3 2 y; 1 z. Data collection: XSCANS (Siemens, 1996); cell re nement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to re ne structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: PLATON (Spek, 1990) and PARST (Nardelli, 1983, 1995). This work was supported in part by the `Administration Generale de la Cooperation au Developpement, AGCD' (Matricule: ) from the Belgian Government (ABOS-AGCD) and K. U. Leuven. Supplementary data for this paper are available from the IUCr electronic archives (Reference: LN1086). Services for accessing these data are described at the back of the journal. H atoms were calculated geometrically and included in the re nement, but were constrained to ride on their parent atoms. The isotropic displacement parameters of the H atoms were xed to 1.3 times U eq of their parent atoms. The number of unique re ections is The number of Friedel related pairs is 574. Table 1 Selected geometric parameters (A Ê, ). O5ÐC (3) O6ÐC (4) O22ÐC (4) O23ÐC (3) C16ÐO23ÐC (2) C3ÐO31ÐC (3) O31ÐC3ÐC (2) O31ÐC3ÐC (2) O5ÐC5ÐC (19) O5ÐC5ÐC (2) O5ÐC5ÐC (2) O6ÐC6ÐC (2) O6ÐC6ÐC (2) O23ÐC (3) O31ÐC (3) O31ÐC (5) O32ÐC (5) O23ÐC16ÐC (16) O23ÐC16ÐC (2) O22ÐC22ÐC (3) O23ÐC22ÐC (2) O22ÐC22ÐO (3) O32ÐC32ÐC (4) O31ÐC32ÐO (3) O31ÐC32ÐC (4) References Allen, F. H. & Kennard, O. (1993). Chem. Des. Autom. News, 8, 31±37. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Altona, C., Geise, H. J. & Romers, C. (1968). Tetrahedron, 24, 13±32. Bergerhoff, G. (1996). DIAMOND. Gerhard-Domagk-Strasse 1, Bonn, Germany. Duax, W. L., Weeks, C. M. & Rohrer, D. C. (1976). Topics in Stereochemistry, Vol. 9, edited by E. L. Eliel & N. Allinger, pp. 271±283. New York: John Wiley. Honda, T., Fujii, I., Hirayama, N., Ishikawa, D., Kawagishi, H., Song, K.-S. & Yoo, I.-D. (1996). Acta Cryst. C52, 1550±1552. Nardelli, M. (1983). Comput. Chem. 7, 95±98. Nardelli, M. (1995). J. Appl. Cryst. 28, 659. North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351± 359. Novoa de Armas, H., Blaton, N. M., Peeters, O. M., De Ranter, C. J., PomeÂs HernaÂndez, R., Iglesias Arteagas, M., PeÂrez Gil, R. & Coll Manchado, F. (1999). Acta Cryst. C55, 601±603. Pfeiffer, D., Kutschabsky, L., Kretschmer, R. G., Collect, F. & Adam, G. (1985). Z. Chem. 25, 183±184. Sheldrick, G. M. (1997). SHELXL97. Program for the Re nement of Crystal Structures. University of GoÈttingen, Germany. Siemens (1996). XSCANS. X-ray Single Crystal Analysis System. Version 2.2. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Spek, A. L. (1990). Acta Cryst. A46, C-34. Taylor, R. & Kennard, O. (1982). J. Am. Chem. Soc. 104, 5063±5070. Acta Cryst. (2000). C56, 78±79 HeÂctor Novoa de Armas et al. C 24 H 36 O 6 79
3 supporting information [doi: /s ] 3β-Acetoxy-5α,6β-dihydroxybisnorcholanic acid 22[\rightarrow]16 lactone Héctor Novoa de Armas, Oswald M. Peeters, Norbert M. Blaton, Camiel J. De Ranter, Ramón Pomés Hernández, José L. Mola, Carlos Serafín Pérez, Leticia Suárez García, Martín A. Iglesias and Francisco Coll Manchado Computing details Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: PLATON (Spek, 1990) and PARST (Nardelli, 1983, 1995). 3β-acetoxy-5α,6β-dihydroxy-bisnorcholanic acid 22\rigtharrow16 lactone Crystal data C 24 H 36 O 6 M r = Orthorhombic, P a = (4) Å b = (5) Å c = (4) Å V = (3) Å 3 Z = 4 F(000) = 912 Data collection Siemens P4 four-circle diffractometer ω/2θ scans Absorption correction: ψ scan (North et al., 1968) T min = 0.679, T max = measured reflections 2865 independent reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 278 parameters H-atom parameters constrained D x = Mg m 3 Cu Kα radiation, λ = Å Cell parameters from 42 reflections θ = µ = 0.73 mm 1 T = 293 K Prism, colourless mm 2668 reflections with F 2 > 2σ(F 2 ) R int = θ max = 69.1 h = 1 6 k = 1 11 l = standard reflections every 100 reflections intensity decay: 4.0% w = 1/[σ 2 (F o2 ) + (0.0791P) P] where P = (F o 2 + 2F c2 )/3 (Δ/σ) max = Δρ max = 0.39 e Å 3 Δρ min = 0.24 e Å 3 Extinction correction: SHELXL97 (Sheldrick, 1997), Fc * =kfc[ xfc 2 λ 3 /sin((2θ)] -1/4 Extinction coefficient: (5) sup-1
4 Special details Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 ) x y z U iso */U eq C (5) (3) (7) (8)* C (5) (3) (7) (9)* C (5) (3) (7) (8)* C (5) (3) (7) (8)* O (3) (2) (5) (6)* C (4) (3) (6) (7)* O (3) (3) (5) (8)* C (5) (3) (7) (8)* C (5) (3) (7) (9)* C (4) (2) (6) (8)* C (4) (2) (6) (7)* C (4) (3) (6) (7)* C (5) (3) (7) (8)* C (4) (3) (7) (8)* C (4) (2) (6) (7)* C (4) (2) (6) (7)* C (4) (3) (6) (7)* C (4) (2) (7) (7)* C (4) (2) (6) (7)* C (5) (3) (7) (8)* C (5) (3) (7) (8)* C (4) (3) (6) (7)* C (5) (3) (7) (9)* O (4) (2) (7) (8)* C (5) (3) (7) (8)* O (3) (2) (5) (6)* O (4) (2) (5) (7)* O (5) (4) (8) (1)* C (7) (4) (9) (1)* C (8) (4) (9) (2)* H1A * H1B * H2A * H2B * H * H4A * H4B * H * H * H6A * sup-2
5 H7A * H7B * H * H * H11A * H11B * H12A * H12B * H * H15A * H15B * H * H * H18A * H18B * H18C * H19A * H19B * H19C * H * H21A * H21B * H21C * H33A * H33B * H33C * Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 C (2) (1) (1) (1) (1) (1) C (2) (2) (1) (2) (1) (1) C (2) (2) (1) (2) (1) (1) C (2) (1) (1) (1) (1) (1) O (1) (1) (1) (1) (9) (8) C (1) (1) (1) (1) (1) (1) O (1) (2) (9) (1) (9) (1) C (2) (1) (1) (1) (1) (1) C (2) (1) (1) (1) (1) (1) C (1) (1) (1) (1) (1) (9) C (1) (1) (1) (1) (1) (9) C (1) (1) (1) (1) (1) (9) C (2) (1) (1) (1) (1) (1) C (2) (1) (1) (1) (1) (1) C (1) (1) (1) (1) (1) (9) C (1) (1) (1) (1) (1) (9) C (2) (1) (1) (1) (1) (1) C (1) (1) (1) (1) (1) (9) sup-3
6 C (1) (1) (1) (1) (1) (9) C (2) (1) (1) (1) (1) (1) C (2) (2) (1) (2) (1) (1) C (2) (1) (1) (1) (1) (1) C (2) (2) (1) (2) (1) (1) O (1) (1) (1) (1) (1) (1) C (2) (1) (1) (1) (1) (1) O (1) (9) (9) (9) (9) (8) O (1) (1) (8) (1) (9) (8) O (2) (3) (2) (2) (2) (2) C (3) (2) (2) (2) (2) (1) C (4) (2) (2) (3) (2) (2) Geometric parameters (Å, º) O5 C (3) C32 C (5) O6 C (4) C1 H1A O22 C (4) C1 H1B O23 C (3) C2 H2A O23 C (3) C2 H2B O31 C (3) C3 H O31 C (5) C4 H4A O32 C (5) C4 H4B O5 H C6 H6A O6 H C7 H7A C1 C (4) C7 H7B C1 C (4) C8 H C2 C (4) C9 H C3 C (4) C11 H11A C4 C (3) C11 H11B C5 C (4) C12 H12A C5 C (4) C12 H12B C6 C (4) C14 H C7 C (3) C15 H15A C8 C (3) C15 H15B C8 C (3) C16 H C9 C (3) C17 H C9 C (3) C18 H18A C10 C (4) C18 H18B C11 C (3) C18 H18C C12 C (4) C19 H19A C13 C (4) C19 H19B C13 C (3) C19 H19C C13 C (3) C20 H C14 C (3) C21 H21A C15 C (3) C21 H21B C16 C (3) C21 H21C C17 C (3) C33 H33A sup-4
7 C20 C (3) C33 H33B C20 C (4) C33 H33C C16 O23 C (2) C4 C3 H C3 O31 C (3) C3 C4 H4A C5 O5 H C3 C4 H4B C6 O6 H C5 C4 H4A C2 C1 C (2) C5 C4 H4B C1 C2 C (2) H4A C4 H4B C2 C3 C (2) O6 C6 H6A O31 C3 C (2) C5 C6 H6A O31 C3 C (2) C7 C6 H6A C3 C4 C (2) C6 C7 H7A O5 C5 C (19) C6 C7 H7B O5 C5 C (2) C8 C7 H7A O5 C5 C (2) C8 C7 H7B C6 C5 C (2) H7A C7 H7B C4 C5 C (2) C7 C8 H C4 C5 C (2) C9 C8 H O6 C6 C (2) C14 C8 H O6 C6 C (2) C8 C9 H C5 C6 C (2) C10 C9 H C6 C7 C (2) C11 C9 H C7 C8 C (2) C9 C11 H11A C9 C8 C (18) C9 C11 H11B C7 C8 C (17) C12 C11 H11A C8 C9 C (2) C12 C11 H11B C8 C9 C (19) H11A C11 H11B C10 C9 C (19) C11 C12 H12A C1 C10 C (2) C11 C12 H12B C1 C10 C (2) C13 C12 H12A C5 C10 C (2) C13 C12 H12B C9 C10 C (2) H12A C12 H12B C5 C10 C (19) C8 C14 H C1 C10 C (2) C13 C14 H C9 C11 C (2) C15 C14 H C11 C12 C (2) C14 C15 H15A C12 C13 C (2) C14 C15 H15B C12 C13 C (2) C16 C15 H15A C12 C13 C (2) C16 C15 H15B C17 C13 C (2) H15A C15 H15B C14 C13 C (15) O23 C16 H C14 C13 C (2) C15 C16 H C8 C14 C (16) C17 C16 H C8 C14 C (19) C13 C17 H C13 C14 C (19) C16 C17 H C14 C15 C (2) C20 C17 H C15 C16 C (19) C13 C18 H18A sup-5
8 O23 C16 C (16) C13 C18 H18B O23 C16 C (2) C13 C18 H18C C13 C17 C (18) H18A C18 H18B C13 C17 C (18) H18A C18 H18C C16 C17 C (2) H18B C18 H18C C17 C20 C (2) C10 C19 H19A C17 C20 C (2) C10 C19 H19B C21 C20 C (2) C10 C19 H19C O22 C22 C (3) H19A C19 H19B O23 C22 C (2) H19A C19 H19C O22 C22 O (3) H19B C19 H19C O32 C32 C (4) C17 C20 H O31 C32 O (3) C21 C20 H O31 C32 C (4) C22 C20 H C2 C1 H1A C20 C21 H21A C2 C1 H1B C20 C21 H21B C10 C1 H1A C20 C21 H21C C10 C1 H1B H21A C21 H21B H1A C1 H1B H21A C21 H21C C1 C2 H2A H21B C21 H21C C1 C2 H2B C32 C33 H33A C3 C2 H2A C32 C33 H33B C3 C2 H2B C32 C33 H33C H2A C2 H2B H33A C33 H33B O31 C3 H H33A C33 H33C C2 C3 H H33B C33 H33C C22 O23 C16 C (2) C14 C8 C9 C (2) C16 O23 C22 O (2) C14 C8 C9 C (18) C22 O23 C16 C (2) C7 C8 C9 C (2) C16 O23 C22 C (3) C8 C9 C10 C (3) C32 O31 C3 C (3) C8 C9 C10 C (2) C3 O31 C32 C (3) C11 C9 C10 C (3) C32 O31 C3 C (4) C8 C9 C10 C (2) C3 O31 C32 O (6) C10 C9 C11 C (2) C2 C1 C10 C (3) C11 C9 C10 C (2) C2 C1 C10 C (2) C8 C9 C11 C (3) C10 C1 C2 C (3) C11 C9 C10 C (3) C2 C1 C10 C (3) C9 C11 C12 C (3) C1 C2 C3 O (2) C11 C12 C13 C (2) C1 C2 C3 C (3) C11 C12 C13 C (3) C2 C3 C4 C (3) C11 C12 C13 C (3) O31 C3 C4 C (2) C18 C13 C17 C (3) C3 C4 C5 O (3) C18 C13 C14 C (2) C3 C4 C5 C (3) C18 C13 C14 C (3) C3 C4 C5 C (2) C18 C13 C17 C (2) C4 C5 C10 C (3) C17 C13 C14 C (2) C4 C5 C6 O (3) C17 C13 C14 C (2) sup-6
9 C10 C5 C6 O (3) C12 C13 C17 C (2) C4 C5 C6 C (2) C14 C13 C17 C (2) C6 C5 C10 C (2) C14 C13 C17 C (2) O5 C5 C6 C (3) C12 C13 C14 C (18) C10 C5 C6 C (3) C12 C13 C17 C (3) C4 C5 C10 C (2) C12 C13 C14 C (3) C4 C5 C10 C (3) C8 C14 C15 C (19) O5 C5 C10 C (2) C13 C14 C15 C (2) O5 C5 C6 O (2) C14 C15 C16 O (19) O5 C5 C10 C (2) C14 C15 C16 C (2) O5 C5 C10 C (19) C15 C16 C17 C (19) C6 C5 C10 C (3) O23 C16 C17 C (2) C6 C5 C10 C (3) C15 C16 C17 C (2) C5 C6 C7 C (3) O23 C16 C17 C (2) O6 C6 C7 C (3) C16 C17 C20 C (2) C6 C7 C8 C (3) C13 C17 C20 C (2) C6 C7 C8 C (2) C16 C17 C20 C (2) C7 C8 C9 C (2) C13 C17 C20 C (3) C9 C8 C14 C (3) C21 C20 C22 O (4) C7 C8 C14 C (2) C21 C20 C22 O (2) C9 C8 C14 C (2) C17 C20 C22 O (3) C7 C8 C14 C (3) C17 C20 C22 O (3) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A O5 H5 O32 i (4) 173 O6 H6 O5 ii (3) 150 C3 H3 O6 iii (4) 155 C16 H16 O23 iv (3) 131 Symmetry codes: (i) x+1, y 1/2, z+1/2; (ii) x 1, y, z; (iii) x+1, y, z; (iv) x+1/2, y+3/2, z+1. sup-7
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