Information card for entry 2209355

Structure parameters

• Chemical name: Diethyl 2-[(4-chlorophenylamino)(2,6-dichlorophenyl)methyl]malonate
• Formula: C20 H20 Cl3 N O4
• Calculated formula: C20 H20 Cl3 N O4
• SMILES: Clc1ccc(NC(C(C(=O)OCC)C(=O)OCC)c2c(Cl)cccc2Cl)cc1
• Title of publication: Diethyl 2-[(4-chlorophenylamino)(2,6-dichlorophenyl)methyl]malonate
• Authors of publication: Shou, Wang-Ge; Yang, Yun-Yun; Lei, Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2212 - o2213
• a: 8.4561 ± 0.0009 Å
• b: 11.6301 ± 0.0012 Å
• c: 11.9854 ± 0.0012 Å
• α: 65.401 ± 0.002°
• β: 84.735 ± 0.002°
• γ: 86.205 ± 0.002°
• Cell volume: 1066.7 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes