Information card for entry 2008287

Structure parameters

• Chemical name: Ethyl-1-(2-chlorophenyl)-4,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione- 5-carboxylate
• Formula: C15 H17 Cl N2 O2 S
• Calculated formula: C15 H17 Cl N2 O2 S
• SMILES: Clc1c(N2C(=C(C(NC2=S)C)C(=O)OCC)C)cccc1
• Title of publication: Ethyl 1-(2-chlorophenyl)-4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Annamalai Senthilvelan; Kamaraj Sriraghavan; Vayalakkavoor T. Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: IUC9900017
• a: 7.5623 ± 0.0002 Å
• b: 19.8757 ± 0.0006 Å
• c: 21.2828 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3198.93 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No