Information card for entry 2016252

Structure parameters

• Chemical name: (5<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,13<i>R</i>,14<i>S</i>, 17<i>R</i>,20<i>R</i>)-3-oxo-5β-24-norcholanic acid
• Formula: C23 H36 O3
• Calculated formula: C23 H36 O3
• SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC(=O)O)C)C
• Title of publication: 3-Oxo-5β-24-norcholanic acid: acid-to-acid hydrogen-bonding catemers employing the rare <i>anti</i> carboxyl conformation in the aggregation of a steroid keto acid
• Authors of publication: Dufort, Marisa DeVita; Davison, Mark; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o646 - o649
• a: 7.4716 ± 0.00011 Å
• b: 8.7226 ± 0.00012 Å
• c: 30.2407 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes