Information card for entry 2231212

Structure parameters

• Chemical name: <i>N</i>-(2-Chlorophenyl)-2-({5-[4-(methylsulfanyl)benzyl]-4-phenyl-4<i>H</i>- 1,2,4-triazol-3-yl}sulfanyl)acetamide
• Formula: C24 H21 Cl N4 O S2
• Calculated formula: C24 H21 Cl N4 O S2
• SMILES: Clc1cc(NC(=O)CSc2nnc(n2c2ccccc2)Cc2ccc(SC)cc2)ccc1
• Title of publication: <i>N</i>-(2-Chlorophenyl)-2-({5-[4-(methylsulfanyl)benzyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Manjunath, K.; Prasad, D. Jagadeesh; Poojary, Boja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2063
• a: 14.2542 ± 0.0007 Å
• b: 16.3273 ± 0.0009 Å
• c: 10.1584 ± 0.0006 Å
• α: 90°
• β: 96.372 ± 0.001°
• γ: 90°
• Cell volume: 2349.6 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes