Information card for entry 1504458

Structure parameters

• Formula: C25 H36 O4
• Calculated formula: C25 H36 O4
• SMILES: O[C@H]1CC=C2[C@@H]3C(=CC(=O)[C@H](C1)C2)[C@H]1[C@](CC3)([C@H](CC1)C(=C\[C@@H](O)[C@H](O)C)\C)C
• Title of publication: Unusual C25 steroid isomers with bicyclo[4.4.1]A/B rings from a volcano ash-derived fungus Penicillium citrinum.
• Authors of publication: Du, Lin; Zhu, Tianjiao; Fang, Yuchun; Gu, Qianqun; Zhu, Weiming
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 1343 - 1351
• a: 6.6828 ± 0.0013 Å
• b: 10.1709 ± 0.0016 Å
• c: 33.541 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279.8 ± 0.6 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: 0.0768
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No