Information card for entry 7055496

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: O(c1nc(cc(c1C#N)C)c1ccccc1)CCCn1c(=O)c(c(c2ccccc2)cc1C)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: 15.27 ± 0.004 Å
• b: 9.4879 ± 0.0019 Å
• c: 33.952 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4919 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No