Information card for entry 7216906

Structure parameters

• Chemical name: 6-methyl-4,6-diphenyl-2-dicyanomethylene-1,2,5,6-tetrahydronicotinonitrile
• Formula: C25 H22 N4 O
• Calculated formula: C25 H22 N4 O
• SMILES: O=C(C)C.N1C(=C(C#N)C#N)C(=C(CC1(C)c1ccccc1)c1ccccc1)C#N
• Title of publication: Regiochemistry in alkylation, acylation and methoxycarbonylation of alkali salts from 2-substituted alkenylpropanedinitriles
• Authors of publication: Karlsen, Hege; Songe, Pål H.; Sunsby, Lise Kristin; Hagen, Lise Cathrine; Kolsaker, Per; Rømming, Christian
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 497
• a: 7.0992 ± 0.0001 Å
• b: 18.2612 ± 0.0003 Å
• c: 16.496 ± 0.0003 Å
• α: 90°
• β: 100.472 ± 0.001°
• γ: 90°
• Cell volume: 2102.92 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No