Information card for entry 2235371

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>- chromene-3-carbonitrile propan-2-one monosolvate
• Formula: C22 H26 N2 O4
• Calculated formula: C22 H26 N2 O4
• SMILES: O(c1ccc(cc1)C1C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C#N)C.O=C(C)C
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile propan-2-one monosolvate
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Allahverdiyev, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2206 - o2207
• a: 8.2037 ± 0.0004 Å
• b: 9.5319 ± 0.0004 Å
• c: 13.839 ± 0.0007 Å
• α: 77.743 ± 0.002°
• β: 87.307 ± 0.003°
• γ: 80.672 ± 0.002°
• Cell volume: 1043.43 ± 0.09 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: 0.0902
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes