Information card for entry 4129418

Structure parameters

• Formula: C18 H17 N O S
• Calculated formula: C18 H17 N O S
• SMILES: s1c2c(nc1c1ccccc1)c(ccc2)C(=O)C(C)(C)C
• Title of publication: Domino aryne precursor: efficient construction of 2,4-disubstituted benzothiazoles.
• Authors of publication: Shi, Jiarong; Qiu, Dachuan; Wang, Juan; Xu, Hai; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5670 - 5673
• a: 11.8924 ± 0.0002 Å
• b: 7.364 ± 0.0001 Å
• c: 35.0669 ± 0.0006 Å
• α: 90°
• β: 98.35 ± 0.002°
• γ: 90°
• Cell volume: 3038.45 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No