Information card for entry 2229606

Structure parameters

• Chemical name: 2-Amino-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O1C(=C(C(C2=C1CCCC2=O)c1ccccc1)C#N)N
• Title of publication: 2-Amino-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Wang, Xiaoli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o832
• a: 20.21 ± 0.002 Å
• b: 8.8161 ± 0.0005 Å
• c: 16.3862 ± 0.0013 Å
• α: 90°
• β: 99.537 ± 0.001°
• γ: 90°
• Cell volume: 2879.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes