Information card for entry 2200284

Structure parameters

• Chemical name: 2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
• Formula: C14 H12 Cl N O5
• Calculated formula: C14 H12 Cl N O5
• SMILES: c1(c(cc(Cl)cc1)Nc1ccc(cc1)C(=O)O)C(=O)O.O
• Title of publication: 2-[(4-Carboxyphenyl)amino]-4-chlorobenzoic acid monohydrate
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Xuárez Marill, Lisbet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o542 - o543
• a: 16.0658 ± 0.0009 Å
• b: 3.9597 ± 0.0002 Å
• c: 21.473 ± 0.001 Å
• α: 90°
• β: 90.619 ± 0.006°
• γ: 90°
• Cell volume: 1365.94 ± 0.12 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes