Information card for entry 2232124

Structure parameters

• Chemical name: <i>N</i>-(Prop-2-yn-1-yl)-1,3-benzothiazol-2-amine
• Formula: C10 H8 N2 S
• Calculated formula: C10 H8 N2 S
• SMILES: s1c(nc2c1cccc2)NCC#C
• Title of publication: <i>N</i>-(Prop-2-yn-1-yl)-1,3-benzothiazol-2-amine
• Authors of publication: Agarwal, Alka; Singh, Manavendra Kumar; Singh, Suryabhan; Bhattacharya, S.; Awasthi, Satish K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2637 - o2638
• a: 6.8048 ± 0.0004 Å
• b: 8.6071 ± 0.0005 Å
• c: 15.8244 ± 0.0008 Å
• α: 90°
• β: 99.445 ± 0.005°
• γ: 90°
• Cell volume: 914.26 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes