Information card for entry 2214891

Structure parameters

• Common name: 3-[(carboxyphenyl)amino]cyclohexen-2-one
• Chemical name: 2-(3-Oxocyclohex-1-enyl)benzoic acid
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: O=C(O)c1ccccc1NC1=CC(=O)CCC1
• Title of publication: 2-(3-Oxocyclohex-1-enyl)benzoic acid
• Authors of publication: Vieira, Flaviana T.; Menezes, Daniele C.; de Lima, Geraldo M.; Speziali, Nivaldo L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3376 - o3376
• a: 11.3867 ± 0.0011 Å
• b: 13.0719 ± 0.0009 Å
• c: 15.3389 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2283.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes