Information card for entry 2232913

Structure parameters

• Chemical name: 1-benzoyl-4-(4-methylphenyl)phthalazine
• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: O=C(c1nnc(c2c1cccc2)c1ccc(cc1)C)c1ccccc1
• Title of publication: 1-Benzoyl-4-(4-methylphenyl)phthalazine
• Authors of publication: Sakthivel, Karuppusamy; Srinivasan, Kannupal; Natarajan, Sampath
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3497
• a: 12.4873 ± 0.0002 Å
• b: 8.8011 ± 0.0001 Å
• c: 15.4425 ± 0.0002 Å
• α: 90°
• β: 92.458 ± 0.001°
• γ: 90°
• Cell volume: 1695.6 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes