Information card for entry 2236537

Structure parameters

• Chemical name: 4-(2-Chlorophenylamino)-pent-3-en-2-one
• Formula: C11 H12 Cl N O
• Calculated formula: C11 H12 Cl N O
• SMILES: Clc1c(NC(=CC(=O)C)C)cccc1
• Title of publication: 4-(2-Chlorophenylamino)-pent-3-en-2-one
• Authors of publication: Venter, Gertruida J.S.; Brink, Alice; Steyl, Gideon; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3101 - o3102
• a: 7.3264 ± 0.0003 Å
• b: 8.7103 ± 0.0004 Å
• c: 16.196 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1033.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes