Information card for entry 1503651

Structure parameters

• Formula: C13 H10 N2 S
• Calculated formula: C13 H10 N2 S
• SMILES: c12ccccc1nc(s2)Nc1ccccc1
• Title of publication: Synthesis of 2-Aminobenzothiazole via Copper(I)-Catalyzed Tandem Reaction of 2-Iodobenzenamine with Isothiocyanate
• Authors of publication: Ding, Qiuping; He, Xiaodan; Wu, Jie
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 587
• a: 3.999 ± 0.002 Å
• b: 10.875 ± 0.006 Å
• c: 12.398 ± 0.007 Å
• α: 97.269 ± 0.006°
• β: 95.339 ± 0.007°
• γ: 92.014 ± 0.006°
• Cell volume: 531.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No