Information card for entry 2007077

Structure parameters

• Common name: 22,23-Bisnor-5α-cholanic acid-3-one Monohydrate
• Chemical name: (+)-22,23-Bisnor-3-oxo-5α-cholanic Acid Monohydrate
• Formula: C22 H36 O4
• Calculated formula: C22 H36 O4
• 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)C(=O)O)C)C.O
• Title of publication: (+)-3-Oxo-23,24-dinor-5α-cholan-22-oic Acid: Hydrogen-Bonding Patterns in a Steroidal Keto Acid and its Monohydrate
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 421 - 424
• a: 12.696 ± 0.003 Å
• b: 6.168 ± 0.002 Å
• c: 26.784 ± 0.007 Å
• α: 90°
• β: 101.26 ± 0.02°
• γ: 90°
• Cell volume: 2057.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No