Information card for entry 2227183

Structure parameters

• Chemical name: 5<i>H</i>-Thiochromeno[2,3-<i>b</i>]pyridine-5,10,10-trione
• Formula: C12 H7 N O3 S
• Calculated formula: C12 H7 N O3 S
• SMILES: O=C1c2ccccc2S(=O)(=O)c2c1cccn2
• Title of publication: 5<i>H</i>-Thiochromeno[2,3-<i>b</i>]pyridine-5,10,10-trione
• Authors of publication: Khan, Muhammad Naeem; Tahir, M. Nawaz; Khan, Misbahul Ain; Rehman, Salma; Ather, Abdul Qayyum
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2673 - o2674
• a: 12.157 ± 0.005 Å
• b: 11.483 ± 0.005 Å
• c: 14.964 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2089 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes