Information card for entry 2218006

Structure parameters

• Chemical name: 2-(4-Chlorobenzoylmethyl)-2H-1,4-benzothiazin-3(4H)-one
• Formula: C16 H12 Cl N O2 S
• Calculated formula: C16 H12 Cl N O2 S
• SMILES: Clc1ccc(C(=O)CC2Sc3c(NC2=O)cccc3)cc1
• Title of publication: 2-(4-Chlorobenzoylmethyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
• Authors of publication: Zhang, Ping; Du, Na; Wang, Lan-Zhi; Li, Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o746
• a: 7.7273 ± 0.0019 Å
• b: 8.649 ± 0.002 Å
• c: 12.298 ± 0.003 Å
• α: 82.032 ± 0.003°
• β: 72.349 ± 0.002°
• γ: 68.829 ± 0.003°
• Cell volume: 730 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes