Information card for entry 2229997

Structure parameters

• Chemical name: 4-({[(<i>E</i>)-Pyridin-3-ylmethylidene]amino}methyl)cyclohexanecarboxylic acid
• Formula: C14 H18 N2 O2
• Calculated formula: C14 H18 N2 O2
• SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C/N=C/c1cccnc1.OC(=O)[C@H]1CC[C@@H](CC1)C/N=C/c1cccnc1
• Title of publication: 4-({[(<i>E</i>)-Pyridin-3-ylmethylidene]amino}methyl)cyclohexanecarboxylic acid
• Authors of publication: Nisar, Muhammad; Ali, Ihsan; Tahir, M. Nawaz; Qayum, Mughal; Marwat, Inamullah Khan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1058
• a: 12.758 ± 0.0006 Å
• b: 11.2504 ± 0.0006 Å
• c: 18.8088 ± 0.0007 Å
• α: 90°
• β: 94.72 ± 0.002°
• γ: 90°
• Cell volume: 2690.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes