Information card for entry 2209074

Structure parameters

• Chemical name: 1-(4-Chlorobenzoylmethyl)pyrimidin-2(1H)-one
• Formula: C12 H9 Cl N2 O2
• Calculated formula: C12 H9 Cl N2 O2
• SMILES: n1(c(=O)nccc1)CC(=O)c1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorobenzoylmethyl)pyrimidin-2(1<i>H</i>)-one
• Authors of publication: Victor B. Rybakov; Alexander A. Tsisevich; Kirill V.Nikitin; Vadim L.Alifanov; Eugene V. Babaev
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2546 - o2547
• a: 10.2191 ± 0.001 Å
• b: 10.8421 ± 0.0014 Å
• c: 11.3449 ± 0.0015 Å
• α: 90°
• β: 115.065 ± 0.011°
• γ: 90°
• Cell volume: 1138.6 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes