Information card for entry 7208597

Structure parameters

• Formula: C15 H13 N2 S
• Calculated formula: C15 H13 N2 S
• SMILES: s1c2ccccc2nc1N[C@@H](C)c1ccccc1
• Title of publication: An “on-water” exploration of CuO nanoparticle catalysed synthesis of 2-aminobenzothiazoles
• Authors of publication: Rout, Saroj Kumar; Guin, Srimanta; Nath, Jayashree; Patel, Bhisma K.
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2491
• a: 14.933 ± 0.0016 Å
• b: 14.933 ± 0.0016 Å
• c: 12.2771 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No