Information card for entry 2201414

Structure parameters

• Chemical name: 1-(6-Methylpyridin-2-yl)-2-phenylethanedione
• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O=C(c1nc(ccc1)C)C(=O)c1ccccc1
• Title of publication: 1-(6-Methylpyridin-2-yl)-2-phenylethanedione
• Authors of publication: Yun Li; Anwar Usman; Yan Zhang; Hoong-Kun Fun; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1400 - o1401
• a: 7.9526 ± 0.0009 Å
• b: 8.0441 ± 0.001 Å
• c: 9.1229 ± 0.0011 Å
• α: 90.953 ± 0.002°
• β: 101.247 ± 0.002°
• γ: 93.647 ± 0.002°
• Cell volume: 570.99 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes