Information card for entry 1503691

Structure parameters

• Formula: C21 H34 O4
• Calculated formula: C21 H34 O4
• SMILES: O[C@@]12[C@@]3([C@](CC[C@@H]2[C@@]2([C@@]4([C@H](O)C1)C[C@H]4CC2)C)([C@H](CC3)[C@H](O)C)C)O
• Title of publication: Vladimuliecins A and B: cytotoxic pentacyclic pregnanols from Vladimiria muliensis.
• Authors of publication: Chen, Jian-Jun; Li, Zheng-Ming; Gao, Kun; Chang, Jin; Yao, Xiao-Jun
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 1128 - 1132
• a: 17.854 ± 0.01 Å
• b: 7.164 ± 0.004 Å
• c: 16.135 ± 0.008 Å
• α: 90°
• β: 107.171 ± 0.013°
• γ: 90°
• Cell volume: 1971.8 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No