Information card for entry 2211240

Structure parameters

• Formula: C14 H14 Cl N3 O2
• Calculated formula: C14 H14 Cl N3 O2
• SMILES: Clc1ccc(cc1)c1nc(nc(c1C(=O)OCC)C)N
• Title of publication: Ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
• Authors of publication: Long He; Tai-Ran Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5068 - o5069
• a: 9.1751 ± 0.0002 Å
• b: 9.2232 ± 0.0002 Å
• c: 16.2613 ± 0.0003 Å
• α: 90°
• β: 96.223 ± 0.001°
• γ: 90°
• Cell volume: 1367.98 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes