Information card for entry 7120750

Structure parameters

• Formula: C18 H10 F3 N S
• Calculated formula: C18 H10 F3 N S
• SMILES: s1c(c2ccc(C(F)(F)F)cc2)nc2ccc3c(c12)cccc3
• Title of publication: Double C-S Bonds Formation via C-H Bonds Functionalization: Synthesis of Benzothiazoles and Naphtho[2,1-d]yhiazoles from N-Substituted Arylamines and Elemental Sulfur
• Authors of publication: Zhu, Xiaoming; Yang, Yuzhong; Xiao, Genhua; Song, JX; Liang , Yun; Deng, Guobo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 5.9106 ± 0.0015 Å
• b: 15.41 ± 0.004 Å
• c: 16.103 ± 0.004 Å
• α: 93.706 ± 0.003°
• β: 90.347 ± 0.003°
• γ: 96.046 ± 0.003°
• Cell volume: 1455.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No