Information card for entry 2234728

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3- carbonitrile
• Formula: C16 H13 Cl N2 O2
• Calculated formula: C16 H13 Cl N2 O2
• SMILES: Clc1ccc(cc1)C1C2=C(OC(=C1C#N)N)CCCC2=O
• Title of publication: 2-Amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Singh, Kuldip; Allahverdiyev, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1414 - o1415
• a: 13.753 ± 0.004 Å
• b: 11.077 ± 0.003 Å
• c: 19.37 ± 0.006 Å
• α: 90°
• β: 107.856 ± 0.005°
• γ: 90°
• Cell volume: 2808.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes