Information card for entry 1546660

Structure parameters

• Chemical name: (2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C33 H47 N O S
• Calculated formula: C33 H47 N O S
• SMILES: S1c2c(N(C(=O)/C1=C/c1ccccc1)CCCCCCCCCCCCCCCCCC)cccc2
• Title of publication: (2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Sebbar, Nada Kheira; Ellouz, Mohamed; Lahmidi, Sanae; Hlimi, Fouzia; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170695
• a: 33.8411 ± 0.0007 Å
• b: 4.7106 ± 0.0001 Å
• c: 18.0987 ± 0.0004 Å
• α: 90°
• β: 90.47 ± 0.001°
• γ: 90°
• Cell volume: 2885.05 ± 0.11 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: 0.0544
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes