Information card for entry 2223973

Structure parameters

• Chemical name: 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3<i>H</i>-isothiochromene- 5,7,7-tricarbonitrile dimethylformamide solvate
• Formula: C21 H20 Br N5 O S
• Calculated formula: C21 H20 Br N5 O S
• SMILES: Brc1c([C@H]2[C@H]3C(=CCSC3)C(=C(N)C2(C#N)C#N)C#N)cccc1.O=CN(C)C.Brc1c([C@@H]2[C@@H]3C(=CCSC3)C(=C(N)C2(C#N)C#N)C#N)cccc1.O=CN(C)C
• Title of publication: 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3<i>H</i>-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate
• Authors of publication: Zhang, Hai-Yan; Wu, Jian-Rong; Wang, Xiang-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2628
• a: 14.7733 ± 0.0004 Å
• b: 9.171 ± 0.0003 Å
• c: 15.7897 ± 0.0004 Å
• α: 90°
• β: 92.478 ± 0.002°
• γ: 90°
• Cell volume: 2137.28 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes