Information card for entry 1504457

Structure parameters

• Formula: C32 H39 Br O5
• Calculated formula: C32 H39 Br O5
• SMILES: Brc1ccc(C(=O)O[C@H]2CC=C3[C@@H]4C(=CC(=O)[C@H](C2)C3)[C@H]2[C@](CC4)([C@H](CC2)[C@](O)(C)/C=C/[C@H](O)C)C)cc1
• 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: 9.772 ± 0.004 Å
• b: 11.108 ± 0.005 Å
• c: 26.28 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2853 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No