Information card for entry 2013157

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro- 4H-chromene-3-carbonitrile
• Formula: C18 H17 Cl N2 O2
• Calculated formula: C18 H17 Cl N2 O2
• SMILES: O1C(=C(C#N)C(c2ccc(cc2)Cl)C2=C1CC(CC2=O)(C)C)N
• Title of publication: 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Authors of publication: Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Quiroga, Jairo; Cisneros, Carlos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o38 - o39
• a: 9.3867 ± 0.0003 Å
• b: 16.5328 ± 0.0005 Å
• c: 11.3189 ± 0.0003 Å
• α: 90°
• β: 118.118 ± 0.002°
• γ: 90°
• Cell volume: 1549.25 ± 0.08 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes