Information card for entry 2200199

Structure parameters

• Chemical name: 3-Cyano-4-(N,N-dimethylamino)-6-phenyl-2H-pyran-2-one
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: o1c(=O)c(c(N(C)C)cc1c1ccccc1)C#N
• Title of publication: 3-Cyano-4-(<i>N</i>,<i>N</i>-dimethylamino)-6-phenyl-2<i>H</i>-pyran-2-one
• Authors of publication: Errington, William; Malhotra, Sanjay; Parmar, Virinder S
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o108 - o110
• a: 11.6587 ± 0.0009 Å
• b: 7.2783 ± 0.0006 Å
• c: 27.9741 ± 0.0016 Å
• α: 90°
• β: 99.684 ± 0.003°
• γ: 90°
• Cell volume: 2339.9 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes