Information card for entry 2240935

Structure parameters

• Common name: <i>C</i>-2-Benzothiazole-<i>N</i>-methylnitrone
• Chemical name: <i>N</i>-[(Benzothiazol-2-yl)methylidene]methylamine <i>N</i>-oxide
• Formula: C9 H8 N2 O S
• Calculated formula: C9 H8 N2 O S
• SMILES: O=N(C)=Cc1sc2ccccc2n1
• Title of publication: Crystal structure of <i>C</i>-2-benzothiazole-<i>N</i>-methylnitrone
• Authors of publication: Doroschuk, Roman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o578 - o579
• a: 5.5253 ± 0.0014 Å
• b: 7.4528 ± 0.0019 Å
• c: 10.839 ± 0.004 Å
• α: 83.51 ± 0.02°
• β: 85.79 ± 0.03°
• γ: 77.39 ± 0.03°
• Cell volume: 432.2 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.0457
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes