Information card for entry 4029890

Structure parameters

• Formula: C19 H14 N O P S
• Calculated formula: C19 H14 N O P S
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1sc2c(n1)cccc2
• Title of publication: Peroxides as "Switches" of Dialkyl H-Phosphonate: Two Mild and Metal-Free Methods for Preparation of 2-Acylbenzothiazoles and Dialkyl Benzothiazol-2-ylphosphonates.
• Authors of publication: Chen, Xiao-Lan; Li, Xu; Qu, Ling-Bo; Tang, Yu-Chun; Mai, Wen-Peng; Wei, Dong-Hui; Bi, Wen-Zhu; Duan, Li-Kun; Sun, Kai; Chen, Jian-Yu; Ke, Dian-Dian; Zhao, Yu-Fen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8407 - 8416
• a: 8.3733 ± 0.0017 Å
• b: 10.464 ± 0.002 Å
• c: 10.507 ± 0.002 Å
• α: 109.43 ± 0.03°
• β: 91.99 ± 0.03°
• γ: 102.81 ± 0.03°
• Cell volume: 840.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No