Information card for entry 2235980

Structure parameters

• Chemical name: 2-Amino-4-(4-methylphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3- carbonitrile
• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O1C(=C(C(c2ccc(cc2)C)C2=C1CCCC2=O)C#N)N
• Title of publication: 2-Amino-4-(4-methylphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2315 - o2316
• a: 8.5931 ± 0.0009 Å
• b: 8.7409 ± 0.0014 Å
• c: 11.0695 ± 0.0019 Å
• α: 72.626 ± 0.004°
• β: 70.088 ± 0.003°
• γ: 80.035 ± 0.006°
• Cell volume: 743.71 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes