Information card for entry 2234038

Structure parameters

• Chemical name: 2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile hemihydrate
• Formula: C18 H18 Cl N2 O2.5
• Calculated formula: C18 H18 Cl N2 O2.5
• SMILES: c1(ccccc1C1C(=C(N)OC2=C1C(=O)CC(C2)(C)C)C#N)Cl.O
• Title of publication: 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile hemihydrate
• Authors of publication: Hu, Xiao-Lei; Wang, Zhong-Xia; Wang, Fang-Ming; Han, Guang-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o823
• a: 31.431 ± 0.006 Å
• b: 9.323 ± 0.0019 Å
• c: 25.079 ± 0.005 Å
• α: 90°
• β: 111.24 ± 0.03°
• γ: 90°
• Cell volume: 6850 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes