Information card for entry 1544626

Structure parameters

• Chemical name: (2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C25 H20 N4 O S
• Calculated formula: C25 H20 N4 O S
• SMILES: S1c2c(N(C(=O)/C1=C/c1ccccc1)Cc1nnn(c1)Cc1ccccc1)cccc2
• Title of publication: (2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Sebbar, Nada Kheira; Ellouz, Mohamed; Boulhaoua, Mohammed; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161823
• a: 21.8833 ± 0.0008 Å
• b: 5.7007 ± 0.0002 Å
• c: 16.8054 ± 0.0006 Å
• α: 90°
• β: 100.234 ± 0.001°
• γ: 90°
• Cell volume: 2063.12 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes