Information card for entry 2007552

Structure parameters

• Common name: 9-Deoxy-19-hydroxycotylenol
• Chemical name: 9-Deoxy-19-hydroxycotylenol
• Formula: C21 H34 O4
• Calculated formula: C21 H34 O4
• SMILES: O[C@]1(C2=C[C@@]3(C(=C(CC3)[C@@H](CO)C)C[C@H](O)[C@@H]([C@@H]2CC1)C)C)COC
• Title of publication: 9-Deoxy-15-hydroxy- and 9-Deoxy-19-hydroxycotylenol
• Authors of publication: Kato, Nobuo; Li, Feng; Mori, Akira; Takeshita, Hitoshi; Sassa, Takeshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1165 - 1168
• a: 12.703 ± 0.003 Å
• b: 17.141 ± 0.003 Å
• c: 9.203 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2003.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.182
• Weighted residual factors for significantly intense reflections: 0.173
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No