Information card for entry 1548289

Structure parameters

• Formula: C28 H48 O7
• Calculated formula: C28 H48 O7
• SMILES: O[C@@H]([C@H](O)[C@H]([C@@H]1[C@@]2([C@@H](C(=O)C1)[C@@H]1[C@@H](O)[C@H](O)[C@@H]3[C@@](C)([C@H]1CC2)CC[C@H](O)[C@H]3O)C)C)[C@@H](C)C(C)C
• Title of publication: Polyoxygenated Steroids from the Sponge Clathria gombawuiensis.
• Authors of publication: Woo, Jung-Kyun; Ha, Thi Kim Quy; Oh, Dong-Chan; Oh, Won-Keun; Oh, Ki-Bong; Shin, Jongheon
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 3224 - 3233
• a: 14.3972 ± 0.0004 Å
• b: 6.525 ± 0.0002 Å
• c: 15.8944 ± 0.0005 Å
• α: 90°
• β: 110.13 ± 0.003°
• γ: 90°
• Cell volume: 1401.94 ± 0.08 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 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: 0.066
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.519
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No