Information card for entry 7216907

Structure parameters

• Chemical name: (E)-methyl(1-phenylpropenyl)propanedinitrile
• Formula: C13 H12 N2
• Calculated formula: C13 H12 N2
• SMILES: N#CC(C#N)(/C(=C/C)c1ccccc1)C
• 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: 10.4135 ± 0.0002 Å
• b: 7.6259 ± 0.0002 Å
• c: 14.178 ± 0.0003 Å
• α: 90°
• β: 96.326 ± 0.001°
• γ: 90°
• Cell volume: 1119.05 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.1202
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No