Information card for entry 1543483

Structure parameters

• Chemical name: 2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid
• Formula: C17 H13 N O3 S
• Calculated formula: C17 H13 N O3 S
• SMILES: S1c2c(N(C(=O)C\1=C\c1ccccc1)CC(=O)O)cccc2
• Title of publication: 2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid
• Authors of publication: Sebbar, Nada Kheira; Ellouz, Mohamed; Mague, Joel T.; Ouzidan, Younes; Essassi, El Mokhtar; Zouihri, Hafid
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160863
• a: 8.676 ± 0.0003 Å
• b: 8.7882 ± 0.0003 Å
• c: 9.8142 ± 0.0004 Å
• α: 78.2 ± 0.001°
• β: 73.311 ± 0.001°
• γ: 86.242 ± 0.001°
• Cell volume: 701.61 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes