Information card for entry 1100677

Structure parameters

• Chemical name: 3,5-dicyano-2,6-dimethyl-4-phenyl-1,4-dihydropyridine
• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: N#CC1=C(NC(=C(C1c1ccccc1)C#N)C)C
• Title of publication: Synthesis and Crystal Structure of 3,5-dicyano-2,6-dimethyl-4-phenyl-1,4-dihydropyridine
• Authors of publication: Mahendra, M.; Doreswamy, B. H.; Adlakha, Priti; Raval, Kena; Varu, Bharat; Shah, Anamik; Sridhar, M. A.; Prasad, J. S.
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x55 - x56
• a: 8.722 ± 0.0007 Å
• b: 11.42 ± 0.0011 Å
• c: 13.307 ± 0.0012 Å
• α: 90°
• β: 104.101 ± 0.005°
• γ: 90°
• Cell volume: 1285.5 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No