Information card for entry 2220757

Structure parameters

• Chemical name: 2-[(4-Methylbenzoyl)hydrazono]propionic acid monohydrate
• Formula: C11 H14 N2 O4
• Calculated formula: C11 H14 N2 O4
• SMILES: OC(=O)C(=N\NC(=O)c1ccc(cc1)C)\C.O
• Title of publication: 2-[(4-Methylbenzoyl)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: 2
• Pages of publication: o419
• a: 6.8464 ± 0.0001 Å
• b: 11.9753 ± 0.0002 Å
• c: 7.0005 ± 0.0001 Å
• α: 90°
• β: 102.169 ± 0.001°
• γ: 90°
• Cell volume: 561.058 ± 0.015 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes