Information card for entry 2011174

Structure parameters

• Chemical name: 1a,2a-Epoxy-24(R)-acyloxycholesta-4,6-dien-3-one hydrate
• Formula: C29 H44 O5
• Calculated formula: C29 H44 O5
• SMILES: O=C1[C@@H]2O[C@@H]2[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C@H](OC(=O)C)C(C)C)C)C.O
• Title of publication: 24(<i>R</i>)-Acetyloxy-1α,2α-epoxycholesta-4,6-dien-3-one hydrate
• Authors of publication: Rajalakshmi, K.; Pattabhi, Vasantha; Venkatesan, C. S.; Nadamuni, G.; Srikrishna, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: e307 - e308
• a: 10.642 ± 0.003 Å
• b: 11.719 ± 0.002 Å
• c: 10.977 ± 0.003 Å
• α: 90°
• β: 108.04 ± 0.02°
• γ: 90°
• Cell volume: 1301.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes