Information card for entry 7202857

Structure parameters

• Common name: 5-Chloro-2(3H)-benzoxazolone 2,4-dihydroxybenzoic acid
• Chemical name: 5-Chloro-2(3H)-benzoxazolone 2,4-dihydroxybenzoic acid
• Formula: C14 H10 Cl N O6
• Calculated formula: C14 H10 Cl N O6
• SMILES: C1(=O)Nc2cc(ccc2O1)Cl.c1(cc(ccc1C(=O)O)O)O
• Title of publication: Cocrystals of chlorzoxazone with carboxylic acids
• Authors of publication: Childs, Scott L.; Hardcastle, Kenneth I.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 364
• a: 6.7431 ± 0.0005 Å
• b: 8.0503 ± 0.0006 Å
• c: 13.8001 ± 0.001 Å
• α: 77.722 ± 0.003°
• β: 88.476 ± 0.002°
• γ: 66.354 ± 0.002°
• Cell volume: 669.09 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No