Information card for entry 7240660

Structure parameters

• Chemical name: CHZ_PA
• Formula: C13 H9 Cl N2 O4
• Calculated formula: C13 H9 Cl N2 O4
• SMILES: Clc1cc2NC(=O)Oc2cc1.[O-]C(=O)c1[nH+]cccc1
• Title of publication: Mechanochemical cocrystallization to improve the physicochemical properties of chlorzoxazone
• Authors of publication: Roy, Parag; Ghosh, Animesh
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.5903 ± 0.0004 Å
• b: 9.0809 ± 0.0006 Å
• c: 9.7444 ± 0.0005 Å
• α: 99.238 ± 0.005°
• β: 107.382 ± 0.005°
• γ: 101.179 ± 0.005°
• Cell volume: 611.46 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0417
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No