Information card for entry 2237142

Structure parameters

• Chemical name: 4-(4-Iodoanilino)-2-methylene-4-oxobutanoic acid
• Formula: C11 H10 I N O3
• Calculated formula: C11 H10 I N O3
• SMILES: Ic1ccc(NC(=O)CC(=C)C(=O)O)cc1
• Title of publication: 4-(4-Iodoanilino)-2-methylene-4-oxobutanoic acid
• Authors of publication: Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o83
• a: 23.1111 ± 0.0006 Å
• b: 4.7863 ± 0.0001 Å
• c: 10.4262 ± 0.0002 Å
• α: 90°
• β: 97.071 ± 0.001°
• γ: 90°
• Cell volume: 1144.54 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes