Information card for entry 1512560

Structure parameters

• Formula: C28 H38 O4
• Calculated formula: C28 H38 O4
• SMILES: C1=CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)C)C)O2)C
• Title of publication: Withanolide-Based Steroids from the Cultured Soft Coral Sinularia brassica.
• Authors of publication: Huang, Chiung-Yao; Liaw, Chih-Chuang; Chen, Bo-Wei; Chen, Pei-Chin; Su, Jui-Hsin; Sung, Ping-Jyun; Dai, Chang-Feng; Chiang, Michael Y.; Sheu, Jyh-Horng
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1902 - 1908
• a: 6.1962 ± 0.0002 Å
• b: 12.5597 ± 0.0004 Å
• c: 30.5348 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2376.29 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No