Information card for entry 2201964

Structure parameters

• Formula: C11 H14 Cl N2 O2 P S2
• Calculated formula: C11 H14 Cl N2 O2 P S2
• SMILES: Clc1ccc2NC(Sc2c1)=NP(=S)(OCC)OCC
• Title of publication: Diethyl [(6-chlorobenzothiazol-2-yl)amino]thiophosphate
• Authors of publication: Shi, Bojie; Chen, Ruyu; Huang, You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o870 - o872
• a: 7.605 ± 0.003 Å
• b: 10.288 ± 0.004 Å
• c: 10.568 ± 0.004 Å
• α: 78.311 ± 0.006°
• β: 70.6 ± 0.006°
• γ: 77.163 ± 0.006°
• Cell volume: 752.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes