Information card for entry 2237685

Structure parameters

• Chemical name: 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride
• Formula: C19 H18 Br Cl2 N3 O2
• Calculated formula: C19 H18 Br Cl2 N3 O2
• SMILES: Brc1ccc([NH+]=C2NC(C(=C(N2)C)C(=O)OC)c2ccc(Cl)cc2)cc1.[Cl-]
• Title of publication: 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride
• Authors of publication: Venugopala, K. N.; Nayak, Susanta K.; Odhav, Bharti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o518 - o519
• a: 13.2691 ± 0.0015 Å
• b: 11.0965 ± 0.0012 Å
• c: 14.9545 ± 0.0017 Å
• α: 90°
• β: 114.181 ± 0.003°
• γ: 90°
• Cell volume: 2008.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes