Information card for entry 2236796

Structure parameters

• Chemical name: Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)- 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C20 H16 Cl2 N4 O2
• Calculated formula: C20 H16 Cl2 N4 O2
• SMILES: COC(=O)C1=C(C)N/C(=N/c2ccc(c(c2)Cl)C#N)/NC1c1ccc(cc1)Cl
• Title of publication: Methyl (<i>E</i>)-2-[(3-chloro-4-cyanophenyl)imino]-4-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2977 - o2978
• a: 11.905 ± 0.008 Å
• b: 13.729 ± 0.009 Å
• c: 12.782 ± 0.008 Å
• α: 90°
• β: 108.366 ± 0.014°
• γ: 90°
• Cell volume: 1983 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes