Information card for entry 2009342

Structure parameters

• Chemical name: 2-chloro-4-benzoyl-6-phenyl pyrimidine
• Formula: C17 H11 Cl N2 O
• Calculated formula: C17 H11 Cl N2 O
• SMILES: n1c(cc(nc1Cl)C(=O)c1ccccc1)c1ccccc1
• Title of publication: 4-Benzoyl-2-chloro-6-phenylpyrimidine
• Authors of publication: Mukherjee, Monika; Maiti, Susim; Khan, M. Wahab; Helliwell, Madeleine; Kundu, Nitya G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2186 - 2188
• a: 10.336 ± 0.004 Å
• b: 11.65 ± 0.004 Å
• c: 5.846 ± 0.003 Å
• α: 97.45 ± 0.04°
• β: 96.11 ± 0.04°
• γ: 83.5 ± 0.03°
• Cell volume: 690.5 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.07
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71071 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No