Information card for entry 2235652

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3- carbonitrile 1,4-dioxane hemisolvate
• Formula: C19 H20 N2 O4
• Calculated formula: C19 H20 N2 O4
• SMILES: O1CCOCC1.COc1ccc(cc1)C1C(=C(N)OC2=C1C(=O)CCC2)C#N
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile 1,4-dioxane hemisolvate
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Younes, Sabry H. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2178 - o2179
• a: 8.0876 ± 0.0004 Å
• b: 9.2013 ± 0.0004 Å
• c: 12.1613 ± 0.0006 Å
• α: 94.376 ± 0.002°
• β: 102.827 ± 0.001°
• γ: 95.972 ± 0.002°
• Cell volume: 873 ± 0.07 ų
• Cell temperature: 293 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: 0.0741
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes