Information card for entry 2221531

Structure parameters

• Chemical name: 2-[(4-Chlorobenzoyl)hydrazono]propionic acid monohydrate
• Formula: C10 H11 Cl N2 O4
• Calculated formula: C10 H11 Cl N2 O4
• SMILES: Clc1ccc(C(=O)N/N=C(/C(=O)O)C)cc1.O
• Title of publication: 2-[(4-Chlorobenzoyl)hydrazono]propionic acid monohydrate
• Authors of publication: Wong, Hon Wee; Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o816
• a: 6.6516 ± 0.0001 Å
• b: 6.9345 ± 0.0001 Å
• c: 7.0988 ± 0.0001 Å
• α: 73.833 ± 0.001°
• β: 80.182 ± 0.001°
• γ: 61.613 ± 0.001°
• Cell volume: 276.39 ± 0.008 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes