Information card for entry 7108402

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: c1c(C(CC(=O)c2ccccc2)C#N)cccc1
• Title of publication: Cyanation of alpha,beta-unsaturated enones by malononitrile in open air under metal-catalyst-free conditions
• Authors of publication: Shaoxia Lin; Ying Wei; Fushun Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9879
• a: 14.3345 ± 0.0008 Å
• b: 9.0779 ± 0.0004 Å
• c: 9.9141 ± 0.0006 Å
• α: 90°
• β: 99.758 ± 0.006°
• γ: 90°
• Cell volume: 1271.43 ± 0.12 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: 0.0722
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No