Information card for entry 2224949

Structure parameters

• Chemical name: 5-Amino-7-(4-bromophenyl)-3,7-dihydro-2<i>H</i>- thieno[3,2-<i>b</i>]pyran-6-carbonitrile 1,1-dioxide
• Formula: C14 H11 Br N2 O3 S
• Calculated formula: C14 H11 Br N2 O3 S
• SMILES: Brc1ccc(C2C(=C(OC3=C2S(=O)(=O)CC3)N)C#N)cc1
• Title of publication: 5-Amino-7-(4-bromophenyl)-3,7-dihydro-2<i>H</i>-thieno[3,2-<i>b</i>]pyran-6-carbonitrile 1,1-dioxide
• Authors of publication: Yu, Chen-Xia; Feng, Xiao-Dong; Jiang, Bei; Wang, Cui-Hua; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o264
• a: 8.3743 ± 0.0018 Å
• b: 14.003 ± 0.003 Å
• c: 12.673 ± 0.003 Å
• α: 90°
• β: 103.059 ± 0.003°
• γ: 90°
• Cell volume: 1447.7 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes