Information card for entry 2208424

Structure parameters

• Common name: Cimicidol-3-one
• Chemical name: (20R,24R)-11β,24,25-trihydroxy-9,19-cyclolanost-7-ene-3,16,23-trione
• Formula: C30 H44 O6
• Calculated formula: C30 H44 O6
• SMILES: O=C1CC[C@@]23[C@H](C1(C)C)CC=C1[C@]2([C@@H](O)C[C@]2([C@]1(CC(=O)[C@@H]2[C@H](C)CC(=O)[C@H](O)C(O)(C)C)C)C)C3
• Title of publication: Cimicidol-3-one: a cycloartenol triterpenoid from the rhizomes of <i>Cimicifuga racemosa</i>
• Authors of publication: Chun Dan; Kai-bei Yu; Shu-lin Peng; Yan Zhou; Li-sheng Ding
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1114 - o1115
• a: 8.809 ± 0.001 Å
• b: 9.236 ± 0.002 Å
• c: 16.944 ± 0.003 Å
• α: 90°
• β: 91.88 ± 0.01°
• γ: 90°
• Cell volume: 1377.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes