Information card for entry 2212632

Structure parameters

• Common name: cyclohexanone-4-propionic acid
• Chemical name: 3-(4-Oxocyclohexyl)propionic acid monohydrate
• Formula: C9 H16 O4
• Calculated formula: C9 H16 O4
• SMILES: O=C1CCC(CC1)CCC(=O)O.O
• Title of publication: 3-(4-Oxocyclohexyl)propionic acid monohydrate: hydrogen bonding in the hydrate of a ζ-keto acid
• Authors of publication: Witko, Stephanie M.; Davison, Mark; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1173 - o1175
• a: 7.4636 ± 0.0002 Å
• b: 7.9944 ± 0.0003 Å
• c: 8.4817 ± 0.0003 Å
• α: 90.852 ± 0.002°
• β: 106.903 ± 0.001°
• γ: 90.778 ± 0.002°
• Cell volume: 484.08 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes