Information card for entry 2007104

Structure parameters

• Chemical name: 1-(3,4-dichloro)phenyl-4-(2-thiophenyl)-5,5-dicarbethoxy pyrrolidine-2-one
• Formula: C20 H19 Cl2 N O5 S
• Calculated formula: C20 H19 Cl2 N O5 S
• SMILES: Clc1cc(N2C(=O)CC(C2(C(=O)OCC)C(=O)OCC)c2sccc2)ccc1Cl
• Title of publication: Diethyl 1-(3,4-Dichlorophenyl)-5-oxo-3-(2-thienyl)-2,2-pyrrolidinedicarboxylate
• Authors of publication: Ray, Jayanta Kumar; Chakraborty, Arindam; Adhikari, Sujit Das; Chinnakali, Kandasamy; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 368 - 370
• a: 10.441 ± 0.001 Å
• b: 10.772 ± 0.001 Å
• c: 11.079 ± 0.001 Å
• α: 87.95 ± 0.01°
• β: 75.16 ± 0.01°
• γ: 62.9 ± 0.01°
• Cell volume: 1067.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No