Information card for entry 2233101

Structure parameters

• Common name: <i>N</i>-(2-Chloro-4-nitrophenyl)maleamic acid monohydrate
• Chemical name: 3-[(2-chloro-4-nitrophenyl)carbamoyl]prop-2-enoic acid monohydrate
• Formula: C10 H9 Cl N2 O6
• Calculated formula: C10 H9 Cl N2 O6
• SMILES: O=C(Nc1ccc(cc1Cl)N(=O)=O)/C=C\C(=O)O.O
• Title of publication: <i>N</i>-(2-Chloro-4-nitrophenyl)maleamic acid monohydrate
• Authors of publication: Shakuntala, K.; Fronc, Marek; Gowda, B. Thimme; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o99 - o100
• a: 6.7499 ± 0.0002 Å
• b: 20.3357 ± 0.0005 Å
• c: 17.1671 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2356.42 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes