Information card for entry 7055497

Structure parameters

• Chemical name: 2-(3-(3-cyano-6-methyl-2-oxo-4-phenylpyridin-1(2H)-yl)propoxy)-4-methyl-6-phenylnicotinonitrile
• Formula: C29 H24 N4 O2
• Calculated formula: C29 H24 N4 O2
• SMILES: n1c(OCCCn2c(=O)c(c(c3ccccc3)cc2C)C#N)c(c(cc1c1ccccc1)C)C#N
• Title of publication: Polymorphic study and anti-inflammatory activity of a 3-cyano-2-pyridone based flexible model
• Authors of publication: Rai, Sunil K.; Singh, Praveen; Khanam, Shaziya; Tewari, Ashish K.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5577
• a: 7.2217 ± 0.0006 Å
• b: 14.0412 ± 0.0013 Å
• c: 24.134 ± 0.002 Å
• α: 90°
• β: 95.641 ± 0.009°
• γ: 90°
• Cell volume: 2435.4 ± 0.4 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: 0.0956
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No