Information card for entry 2200239

Structure parameters

• Chemical name: 2-Amino-7,7-dimethyl-4-benzyl-5-oxo-4,5,6,8-tetrahydro-7H-chromene -3-carbornitrile
• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: O1C(=C(C(c2ccccc2)C2=C1CC(CC2=O)(C)C)C#N)N
• Title of publication: 2-Amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Tu, Shu-Jiang; Deng, Xu; Fang, Ya-Yin; Guo, Ya-Mei; Du, Miao; Liu, Xiao-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o358 - o359
• a: 11.307 ± 0.001 Å
• b: 9.475 ± 0.001 Å
• c: 14.919 ± 0.002 Å
• α: 90°
• β: 99.34 ± 0.01°
• γ: 90°
• Cell volume: 1577.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes