Information card for entry 2215475

Structure parameters

• Common name: 3,7-dideacetylkhivorin
• Chemical name: 1α-acetyloxy-14,15β:21,23-diepoxy-3α,7α-dihydroxy-4,4,8-trimethyl-D-\ <i>homo</i>-24-<i>nor</i>-17-oxochola-20,22-dien-16-one
• Formula: C28 H38 O8
• Calculated formula: C28 H38 O8
• SMILES: O([C@H]1C[C@@H](O)C([C@@H]2C[C@@H](O)[C@@]3([C@@H]([C@@]12C)CC[C@@]1([C@]23O[C@@H]2C(=O)O[C@H]1c1cocc1)C)C)(C)C)C(=O)C
• Title of publication: 3,7-Dideacetylkhivorin
• Authors of publication: Zhang, Huaping; VanDerveer, Don; Chen, Feng; Wang, Xi; Wargovich, Michael J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4162 - o4162
• a: 10.907 ± 0.002 Å
• b: 14.2 ± 0.003 Å
• c: 17.391 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.5 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes