Abstract
In the title compound {systematic name: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol monohydrate}, C30H52O2·H2O, the three fused cyclohexane rings adopt chair conformations and the hydroxy substituent of one of these occupies an axial position. The fused cyclopentane ring adopts an envelope conformation (with the flap atom being the C atom bearing the methyl group) and the 3-methylbut-2-enyl portion of its substituent is disordered over three sets of sites in a 0.413 (7):0.250 (7):0.337 (7) ratio. The O atoms of both water molecules occupy special positions of 2 site symmetry. In the crystal, Os—H⋯Ow and Ow—H⋯Os (s = steroid and w = water) hydrogen bonds link hydroxy groups and water molecules, forming a three-dimensional network. The crystal studied was found to be a non-merohedral twin with a 0.518 (1):0.482 (1) component ratio.
Highlights
Structure Reports Online(20S)-Dammar-24-ene-3b,20-diol monohydrate from the bark of Aglaia exima (Meliaceae)
In the title compound {systematic name: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan5-ol monohydrate}, C30H52O2ÁH2O, the three fused cyclohexane rings adopt chair conformations and the hydroxy substituent of one of these occupies an axial position
The fused cyclopentane ring adopts an envelope conformation and the 3-methylbut-2-enyl portion of its substituent is disordered over three sets of sites in a 0.413 (7):0.250 (7):0.337 (7) ratio
Summary
(20S)-Dammar-24-ene-3b,20-diol monohydrate from the bark of Aglaia exima (Meliaceae). Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.003 A; disorder in main residue; R factor = 0.077; wR factor = 0.266; data-to-parameter ratio = 44.4. In the title compound {systematic name: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan5-ol monohydrate}, C30H52O2ÁH2O, the three fused cyclohexane rings adopt chair conformations and the hydroxy substituent of one of these occupies an axial position. The fused cyclopentane ring adopts an envelope conformation (with the flap atom being the C atom bearing the methyl group) and the 3-methylbut-2-enyl portion of its substituent is disordered over three sets of sites in a 0.413 (7):0.250 (7):0.337 (7) ratio. The O atoms of both water molecules occupy special positions of 2 site symmetry. Os—HÁ Á ÁOw and Ow—HÁ Á ÁOs (s = steroid and w = water) hydrogen bonds link hydroxy groups and water molecules, forming a three-dimensional network. The crystal studied was found to be a non-merohedral twin with a 0.518 (1):0.482 (1) component ratio
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