Information card for entry 2210184

Structure parameters

• Chemical name: 1-[(4-Chlorobenzoyl)methyl]-4,6-dimethyl-2(1H)-pyrimidone
• Formula: C14 H13 Cl N2 O2
• Calculated formula: C14 H13 Cl N2 O2
• SMILES: n1(c(=O)nc(C)cc1C)CC(=O)c1ccc(cc1)Cl
• Title of publication: 1-[(4-Chlorobenzoyl)methyl]-4,6-dimethyl-2(1<i>H</i>)-pyrimidone
• Authors of publication: Victor B. Rybakov; Vadim L. Alifanov; Pavel V. Gormay; Eugene V. Babaev
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3840 - o3841
• a: 7.1975 ± 0.0008 Å
• b: 9.3817 ± 0.001 Å
• c: 19.422 ± 0.003 Å
• α: 90°
• β: 92.314 ± 0.009°
• γ: 90°
• Cell volume: 1310.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes