Information card for entry 2219065

Structure parameters

• Chemical name: <i>N</i>-(Benzothiazol-2-yl)butyramide
• Formula: C11 H12 N2 O S
• Calculated formula: C11 H12 N2 O S
• SMILES: N(C(=O)CCC)c1nc2ccccc2s1
• Title of publication: <i>N</i>-(Benzothiazol-2-yl)butyramide
• Authors of publication: Saeed, Sohail; Bhatti, Moazzam Hussain; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1486
• a: 5.2916 ± 0.0004 Å
• b: 7.4462 ± 0.0008 Å
• c: 13.565 ± 0.001 Å
• α: 92.618 ± 0.007°
• β: 90.607 ± 0.006°
• γ: 107.185 ± 0.008°
• Cell volume: 509.93 ± 0.08 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: 0.0486
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes