Information card for entry 2222157

Structure parameters

• Chemical name: Ethyl 4-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-6-methyl-2-oxo- 1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C18 H19 Cl N4 O3
• Calculated formula: C18 H19 Cl N4 O3
• SMILES: Clc1n(nc(c1C1NC(=O)NC(=C1C(=O)OCC)C)C)c1ccccc1
• Title of publication: Ethyl 4-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Sujith, K. V.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1229
• a: 7.9083 ± 0.0002 Å
• b: 10.26 ± 0.0002 Å
• c: 10.9075 ± 0.0003 Å
• α: 93.394 ± 0.001°
• β: 99.379 ± 0.001°
• γ: 90.203 ± 0.001°
• Cell volume: 871.58 ± 0.04 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes