Information card for entry 2202634

Structure parameters

• Common name: Pregnenolone hemisuccinate
• Chemical name: Succinic acid mono(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14, 15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) ester
• Formula: C25 H36 O5
• Calculated formula: C25 H36 O5
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)OC(=O)CCC(=O)O
• Title of publication: Pregnenolone hemisuccinate: a <i>P</i>1 structure with <i>Z</i>' = 4
• Authors of publication: Bernès, Sylvain; Torrens, Hugo; López-Giral, Angela; Buttenklepper, Alfredo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1372 - o1375
• a: 11.4692 ± 0.001 Å
• b: 11.8174 ± 0.0012 Å
• c: 17.6837 ± 0.0014 Å
• α: 96.925 ± 0.009°
• β: 104.907 ± 0.006°
• γ: 95.201 ± 0.008°
• Cell volume: 2280.7 ± 0.4 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.094
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes