Information card for entry 1547391

Structure parameters

• Chemical name: 2-[2-(3-Cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl- nicotinonitrile
• Formula: C18 H18 N4 O2
• Calculated formula: C18 H18 N4 O2
• SMILES: O(c1nc(cc(c1C#N)C)C)CCn1c(cc(c(C#N)c1=O)C)C
• Title of publication: Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry
• Authors of publication: Rashmi Dubey; Ashish Kumar Tewari; Ved Prakash Singh; Praveen Singh; Jawahar Singh Dangi; Carmen Puerta; Pedro Valerga; Rajni Kant
• Journal of publication: Tne Scientific World Journal
• Year of publication: 2013
• Journal volume: 2013
• Pages of publication: 309710
• a: 10.0026 ± 0.0004 Å
• b: 13.658 ± 0.0008 Å
• c: 12.0838 ± 0.0007 Å
• α: 90°
• β: 93.802 ± 0.004°
• γ: 90°
• Cell volume: 1647.2 ± 0.15 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: 0.2097
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No