Information card for entry 2005773

Structure parameters

• Common name: Pregnenolone-4-allyloxybenzoate
• Chemical name: Pregn-5-en-20-one-3-yl_4-allyloxybenzoate
• Formula: C31 H40 O4
• Calculated formula: C31 H40 O4
• SMILES: C=CCOc1ccc(cc1)C(=O)O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]2C(=O)C)C)C1)C
• Title of publication: Oxopregnenyl 4-Allyloxybenzoate
• Authors of publication: Tomlin, D. W.; Bunning, T. J.; McHugh, C. M.; Adams, W. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3181 - 3183
• a: 7.46 ± 0.001 Å
• b: 17.118 ± 0.003 Å
• c: 20.707 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2644.3 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 2.473
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No