Information card for entry 2242456

Structure parameters

• Chemical name: 2-[2-(3-Nitrobenzenesulfonyl)hydrazinyl]-1,3-benzothiazole
• Formula: C13 H10 N4 O4 S2
• Calculated formula: C13 H10 N4 O4 S2
• SMILES: c12ccccc1sc(n2)NNS(=O)(=O)c1cc(ccc1)N(=O)=O
• Title of publication: Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents
• Authors of publication: Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 673 - 677
• a: 6.83537 ± 0.00015 Å
• b: 13.5788 ± 0.0003 Å
• c: 15.6907 ± 0.0004 Å
• α: 99.382 ± 0.002°
• β: 98.2324 ± 0.0019°
• γ: 91.9841 ± 0.0019°
• Cell volume: 1419.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes