Information card for entry 2007494

Structure parameters

• Common name: Seychellogenin
• Chemical name: 3β-Hydroxy-20(S)-Holost-7,9-dien
• Formula: C31 H48.67 O3.67
• Calculated formula: C31 H48.6667 O3.66667
• SMILES: C1C[C@H](O)C([C@@H]2CC=C3C(=CC[C@@]45[C@]3(CC[C@@H]4[C@](OC5=O)(C)CCCC(C)C)C)[C@@]12C)(C)C.C(=O)(C)C.O
• Title of publication: (20<i>S</i>)-3β-Hydroxyholosta-7,9-diene
• Authors of publication: Ilyin, Sergey G.; Antonov, Alexander S.; Stonik, Valentine A.; Antipin, Michael Yu.; Elyakov, Georgy B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1156 - 1158
• a: 6.235 ± 0.009 Å
• b: 13.137 ± 0.01 Å
• c: 25.73 ± 0.03 Å
• α: 88.05 ± 0.09°
• β: 86.38 ± 0.1°
• γ: 84.5 ± 0.09°
• Cell volume: 2093 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.1208
• Goodness-of-fit parameter for all reflections: 1.829
• Goodness-of-fit parameter for significantly intense reflections: 2.484
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No