Information card for entry 2237524

Structure parameters

• Chemical name: 2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Formula: C19 H17 F3 N2 O2
• Calculated formula: C19 H17 F3 N2 O2
• SMILES: N#CC1=C(N)OC2=C(C1c1cccc(c1)C(F)(F)F)C(=O)CC(C2)(C)C
• Title of publication: 2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Chandam, D. R.; Deshmukh, Madhukar B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o417 - o418
• a: 23.7543 ± 0.0006 Å
• b: 9.3871 ± 0.0002 Å
• c: 15.8857 ± 0.0004 Å
• α: 90°
• β: 94.704 ± 0.002°
• γ: 90°
• Cell volume: 3530.33 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes