Information card for entry 2225547

Structure parameters

• Chemical name: 5'-Amino-1,3-dioxo-2',3'-dihydro-7'<i>H</i>-spiro[indane-2,7'- thieno[3,2-<i>b</i>]pyran]-6'-carbonitrile 1',1'-dioxide
• Formula: C16 H10 N2 O5 S
• Calculated formula: C16 H10 N2 O5 S
• SMILES: S1(=O)(=O)CCC2=C1C1(C(=C(O2)N)C#N)C(=O)c2ccccc2C1=O
• Title of publication: 5'-Amino-1,3-dioxo-2',3'-dihydro-7'<i>H</i>-spiro[indane-2,7'-thieno[3,2-<i>b</i>]pyran]-6'-carbonitrile 1',1'-dioxide
• Authors of publication: Wang, Shun-Hua; Jiang, Yue-Ning; Zhang, Jiang-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o909
• a: 9.436 ± 0.003 Å
• b: 10.602 ± 0.003 Å
• c: 14.777 ± 0.004 Å
• α: 90°
• β: 99.137 ± 0.004°
• γ: 90°
• Cell volume: 1459.5 ± 0.7 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes