Information card for entry 2001339

Structure parameters

• Formula: C22 H36 O
• Calculated formula: C22 H36 O
• SMILES: CC([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C
• Title of publication: Structure of 23,24-dinor-5α-cholan-12-one
• Authors of publication: Decanniere, K.; Maes, D.; Lisgarten, J. N.; Zegers, I.; Biesemans, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1824 - 1826
• a: 7.244 ± 0.007 Å
• b: 9.959 ± 0.009 Å
• c: 13.727 ± 0.001 Å
• α: 90°
• β: 102.2 ± 0.1°
• γ: 90°
• Cell volume: 967.9 ± 1.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0617
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No