Information card for entry 7219014

Structure parameters

• Formula: C17 H20 N2 O S3
• Calculated formula: C17 H20 N2 O S3
• SMILES: c1([C@@](c2cccs2)(C)NS(C(C)(C)C)=O)nc2c(cccc2)s1
• Title of publication: Asymmetric synthesis of fluorinated amino-benzothiazol derivatives by additions of 2-lithiated benzothiazoles to (S)-N-t-butylsulfinyl-ketimines
• Authors of publication: Dai, Yanling; Xie, Chen; Wu, Lingmin; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.2731 ± 0.0004 Å
• b: 10.7452 ± 0.0005 Å
• c: 20.7803 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.29 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No