Information card for entry 2244102

Structure parameters

• Chemical name: 2-Amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile
• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: O1C(=C(C(C2=C1CC(CC2=O)(C)C)c1cc2c(cc1)cccc2)C#N)N
• Title of publication: Crystal structure of 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Hebishy, Ali M. S.; Elgemeie, Galal H.; Ali, Rasha A. E.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 25.3144 ± 0.0003 Å
• b: 9.25765 ± 0.00011 Å
• c: 15.6778 ± 0.0002 Å
• α: 90°
• β: 97.8724 ± 0.001°
• γ: 90°
• Cell volume: 3639.49 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes