Information card for entry 2312280

Structure parameters

• Chemical name: <i>N</i>'-(Butan-2-ylidene)pyridine-4-carbohydrazide; 2-chloro-4-nitrobenzoic acid
• Formula: C17 H17 Cl N4 O5
• Calculated formula: C17 H17 Cl N4 O5
• Title of publication: The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.
• Authors of publication: Scheepers, Matthew Clarke; Lemmerer, Andreas
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 7.2682 ± 0.0003 Å
• b: 34.0775 ± 0.0015 Å
• c: 7.6124 ± 0.0003 Å
• α: 90°
• β: 111.081 ± 0.002°
• γ: 90°
• Cell volume: 1759.27 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes