Information card for entry 2206476

Structure parameters

• Common name: 2-[(Dimethylamino)(phenyl)methyl]benzoic acid
• Chemical name: [(2-carboxylatophenyl)(phenyl)methyl]-N,N-dimethylammonium
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: [NH+](C(c1ccccc1C(=O)[O-])c1ccccc1)(C)C
• Title of publication: 2-[(Dimethylamino)(phenyl)methyl]benzoic acid
• Authors of publication: Yvette L. Dann; Andrew R. Cowley; Harry L. Anderson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2502 - o2503
• a: 24.5562 ± 0.001 Å
• b: 9.2464 ± 0.0004 Å
• c: 11.9764 ± 0.0005 Å
• α: 90°
• β: 91.559 ± 0.002°
• γ: 90°
• Cell volume: 2718.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes