Information card for entry 2217939

Structure parameters

• Common name: 7-Nitro-5H-thiochromeno[2,3-b]pyridin-5-one
• Chemical name: 7-Nitro-5H-1-benzothiopyrano[2,3-b]pyridin-5-one
• Formula: C12 H6 N2 O3 S
• Calculated formula: C12 H6 N2 O3 S
• SMILES: S1c2ccc(N(=O)=O)cc2C(=O)c2cccnc12
• Title of publication: 7-Nitro-5<i>H</i>-1-benzothiopyrano[2,3-<i>b</i>]pyridin-5-one
• Authors of publication: Khan, Muhammad Naeem; Tahir, M. Nawaz; Khan, Misbahul Ain; Khan, Islam Ullah; Arshad, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o730
• a: 24.822 ± 0.002 Å
• b: 3.8884 ± 0.0002 Å
• c: 10.8505 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.27 ± 0.12 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: 0.0498
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes