Information card for entry 2224997

Structure parameters

• Chemical name: 5-Amino-7-(3-chlorophenyl)-3,7-dihydro-2<i>H</i>-thieno[3,2-<i>b</i>]pyran- 6-carbonitrile 1,1-dioxide
• Formula: C14 H11 Cl N2 O3 S
• Calculated formula: C14 H11 Cl N2 O3 S
• SMILES: S1(=O)(=O)CCC2=C1C(C(=C(O2)N)C#N)c1cc(Cl)ccc1
• Title of publication: 5-Amino-7-(3-chlorophenyl)-3,7-dihydro-2<i>H</i>-thieno[3,2-<i>b</i>]pyran-6-carbonitrile 1,1-dioxide
• Authors of publication: Shen, Shi-De; Feng, Xiao-Dong; Yang, Wei-Hua; 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: o282
• a: 9.5802 ± 0.0019 Å
• b: 17.364 ± 0.004 Å
• c: 8.2521 ± 0.0017 Å
• α: 90°
• β: 97.83 ± 0.03°
• γ: 90°
• Cell volume: 1359.9 ± 0.5 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: 0.0614
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes