Information card for entry 2208313

Structure parameters

• Chemical name: 1-(4-Chlorobenzoyl)-2-(1H-1,2,4-triazol-1-yl)ethyl morpholine-4-carbodithioate)
• Formula: C16 H17 Cl N4 O2 S2
• Calculated formula: C16 H17 Cl N4 O2 S2
• SMILES: Clc1ccc(cc1)C(=O)C(SC(=S)N1CCOCC1)Cn1ncnc1
• Title of publication: 1-(4-Chlorobenzoyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethyl morpholine-4-carbodithioate
• Authors of publication: Zhi-Yi Wang; Jun Wan; Xue-Mei Li; Chun-Li Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1081 - o1083
• a: 16.8253 ± 0.0015 Å
• b: 7.4853 ± 0.0007 Å
• c: 14.8743 ± 0.0013 Å
• α: 90°
• β: 97.171 ± 0.001°
• γ: 90°
• Cell volume: 1858.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes