Information card for entry 7116689

Structure parameters

• Formula: C15 H12 N O P S
• Calculated formula: C15 H12 N O P S
• SMILES: P(=O)(c1ccccc1)(c1sccn1)c1ccccc1
• Title of publication: Silver-mediated direct phosphorylation of benzothiazoles and thiazoles with diarylphosphine oxides.
• Authors of publication: Zhang, Hui-Jun; Lin, Weidong; Wu, Zhengjian; Ruan, Wenqing; Wen, Ting-Bin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 16
• Pages of publication: 3450 - 3453
• a: 10.4363 ± 0.0004 Å
• b: 13.1058 ± 0.0005 Å
• c: 20.7087 ± 0.0008 Å
• α: 90°
• β: 96.816 ± 0.003°
• γ: 90°
• Cell volume: 2812.44 ± 0.19 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No