Information card for entry 1503656

Structure parameters

• Chemical name: 6-Amino-8,8a-dihydro-8-(3,4-dichlorophenyl)-1H-isochromene-5,7,7(3H)-tricarbonitrile dimethylformamide solvate
• Formula: C21 H19 Cl2 N5 O2
• Calculated formula: C21 H18 Cl2 N5 O2
• SMILES: C12=CCOC[C@@H]2[C@@H](c2cc(c(cc2)Cl)Cl)C(C(=C1C#N)N)(C#N)C#N.N(C=O)(C)C.C12=CCOC[C@H]2[C@H](c2cc(c(cc2)Cl)Cl)C(C(=C1C#N)N)(C#N)C#N.N(C=O)(C)C
• Title of publication: Green Method for the Synthesis of Highly Substituted Cyclohexa-1,3-diene, Polyhydroindene, Polyhydronaphthalene, Isochromene, Isothiochromene, and Isoquinoline Derivatives in Ionic Liquids
• Authors of publication: Wang, Xiang-Shan; Wu, Jian-Rong; Zhou, Jie; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1011
• a: 16.7648 ± 0.0005 Å
• b: 9.245 ± 0.0002 Å
• c: 15.4532 ± 0.0005 Å
• α: 90°
• β: 114.316 ± 0.002°
• γ: 90°
• Cell volume: 2182.63 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1014
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No