Information card for entry 4512653

Structure parameters

• Chemical name: 4-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: [nH]1c(c2ccccc2)cc(c(c1=O)C#N)C
• Title of publication: Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition
• Authors of publication: Rai, Sunil K.; Khanam, Shaziya; Khanna, Ranjana S.; Tewari, Ashish K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1430
• a: 12.8823 ± 0.0017 Å
• b: 7.2371 ± 0.0008 Å
• c: 12.9568 ± 0.0017 Å
• α: 90°
• β: 119.16 ± 0.018°
• γ: 90°
• Cell volume: 1054.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No