Information card for entry 2231224

Structure parameters

• Chemical name: (<i>E</i>)-Methyl 2-chloro-4-dicyclohexylamino-4-oxobut-2-enoate
• Formula: C17 H26 Cl N O3
• Calculated formula: C17 H26 Cl N O3
• SMILES: ClC(=C/C(=O)N(C1CCCCC1)C1CCCCC1)/C(=O)OC
• Title of publication: (<i>E</i>)-Methyl 2-chloro-4-dicyclohexylamino-4-oxobut-2-enoate
• Authors of publication: Liu, Cai-Mei; Xue, Fu-Ling; Fu, Jian-Hua; Wang, Zhao-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2051
• a: 8.8291 ± 0.0019 Å
• b: 10.533 ± 0.002 Å
• c: 19.139 ± 0.004 Å
• α: 90°
• β: 92.955 ± 0.003°
• γ: 90°
• Cell volume: 1777.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes