Information card for entry 2212791

Structure parameters

• Chemical name: 4-(2,4-Dichlorophenyl)-5-(N,N-diethylcarbamoyl)-6-methyl-3,4-dihydropyrimidine- 2(1H)-thione
• Formula: C16 H19 Cl2 N3 O S
• Calculated formula: C16 H19 Cl2 N3 O S
• SMILES: Clc1c(C2NC(=S)NC(=C2C(=O)N(CC)CC)C)ccc(Cl)c1
• Title of publication: 4-(2,4-Dichlorophenyl)-5-(<i>N</i>,<i>N</i>-diethylcarbamoyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: B. Sridhar; K. Ravikumar; Y. S. Sadanandam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1772 - o1773
• a: 11.7548 ± 0.0011 Å
• b: 14.4443 ± 0.0014 Å
• c: 20.946 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3556.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes