Information card for entry 2235835

Structure parameters

• Chemical name: 2-(2-Nitrophenyl)-1,3-benzothiazole
• Formula: C13 H8 N2 O2 S
• Calculated formula: C13 H8 N2 O2 S
• SMILES: c1(c2ccccc2N(=O)=O)nc2ccccc2s1
• Title of publication: 2-(2-Nitrophenyl)-1,3-benzothiazole
• Authors of publication: Vijayakumar, S.; Murugavel, S.; Selvakumar, R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2362
• a: 7.6092 ± 0.0002 Å
• b: 12.7854 ± 0.0003 Å
• c: 11.9938 ± 0.0003 Å
• α: 90°
• β: 90.556 ± 0.002°
• γ: 90°
• Cell volume: 1166.78 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes