Information card for entry 2311123

Structure parameters

• Chemical name: 3-({4-[(2-Methylbenzylidene)amino]-5-sulfanylidene-1<i>H</i>- 1,2,4-triazol-3-yl}methyl)-1,3-benzoxazol-2(3<i>H</i>)-one
• Formula: C18 H15 N5 O2 S
• Calculated formula: C18 H15 N5 O2 S
• SMILES: S=C1N(/N=C/c2ccccc2C)C(=NN1)CN1c2c(OC1=O)cccc2
• Title of publication: 3-({4-[(2-Methyl-benzyl-idene)amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)-1,3-benzoxazol-2(3H)-one.
• Authors of publication: Aydın, Abdullah; Hekimoğlu, Nuray; Akkurt, Mehmet; Onkol, Tijen; Ciçekli, Sölen Urlu; Büyükgüngör, Orhan
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 2
• Pages of publication: o169 - 70
• a: 18.0823 ± 0.0013 Å
• b: 6.4623 ± 0.0004 Å
• c: 15.1892 ± 0.0011 Å
• α: 90°
• β: 100.821 ± 0.006°
• γ: 90°
• Cell volume: 1743.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.06
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No