Information card for entry 2241249

Structure parameters

• Chemical name: 2-(3-Nitrophenyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
• Formula: C12 H7 N3 O2 S
• Calculated formula: C12 H7 N3 O2 S
• SMILES: c12c(nccc1)nc(c1cc(ccc1)N(=O)=O)s2
• Title of publication: Crystal structure of 2-(3-nitrophenyl)-1,3-thiazolo[4,5-<i>b</i>]pyridine
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Ajarim, Mansour D.; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o877
• a: 9.5596 ± 0.0002 Å
• b: 9.8733 ± 0.0002 Å
• c: 11.5606 ± 0.0003 Å
• α: 90°
• β: 98.122 ± 0.002°
• γ: 90°
• Cell volume: 1080.2 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes