Information card for entry 4512654

Structure parameters

• Formula: C29 H24 N4 O2
• Calculated formula: C29 H24 N4 O2
• SMILES: O(c1c(c(C)cc(c2ccccc2)n1)C#N)CCCOc1c(c(C)cc(c2ccccc2)n1)C#N
• 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: 15.2675 ± 0.0012 Å
• b: 11.6921 ± 0.0009 Å
• c: 13.8153 ± 0.001 Å
• α: 90°
• β: 102.428 ± 0.007°
• γ: 90°
• Cell volume: 2408.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No