Information card for entry 2240853

Structure parameters

• Chemical name: Ethyl 6-chloromethyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C17 H21 Cl N2 O6
• Calculated formula: C17 H21 Cl N2 O6
• SMILES: COc1ccc(c(c1OC)OC)C1C(=C(CCl)NC(=O)N1)C(=O)OCC
• Title of publication: Crystal structure of ethyl 6-chloromethyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Suresh, M.; Padusha, M. Syed Ali; Novina, J. Josephine; Vasuki, G.; Viswanathan, Vijayan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 821 - 823
• a: 9.479 ± 0.005 Å
• b: 10.08 ± 0.005 Å
• c: 10.32 ± 0.005 Å
• α: 108.552 ± 0.005°
• β: 102.886 ± 0.005°
• γ: 94.406 ± 0.005°
• Cell volume: 899.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes