Information card for entry 2235912

Structure parameters

• Chemical name: 2-Amino-7,7-dimethyl-5-oxo-4-(<i>p</i>-tolyl)-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile
• Formula: C19 H20 N2 O2
• Calculated formula: C19 H20 N2 O2
• SMILES: O1C(=C(C(c2ccc(cc2)C)C2=C1CC(CC2=O)(C)C)C#N)N
• Title of publication: 2-Amino-7,7-dimethyl-5-oxo-4-(<i>p</i>-tolyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Anthal, Sumati; Brahmachari, Goutam; Laskar, Sujay; Banerjee, Bubun; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2592 - o2593
• a: 9.4622 ± 0.0003 Å
• b: 16.882 ± 0.0005 Å
• c: 10.8301 ± 0.0004 Å
• α: 90°
• β: 111.842 ± 0.004°
• γ: 90°
• Cell volume: 1605.82 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes