Information card for entry 2017631

Structure parameters

• Chemical name: <i>S</i>-[<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)- <i>N</i>-(4-methylbenzyl)carbamoyl]methyl <i>O</i>-ethyl carbonodithioate
• Formula: C26 H31 N3 O2 S2
• Calculated formula: C26 H31 N3 O2 S2
• SMILES: n1(nc(cc1N(Cc1ccc(cc1)C)C(=O)CSC(=S)OCC)C(C)(C)C)c1ccccc1
• Title of publication: Hydrogen-bonding patterns in three substituted <i>N</i>-benzyl-<i>N</i>-(3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)acetamides
• Authors of publication: López, Gerson; Jaramillo, L. Marina; Abonia, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o168 - o173
• a: 9.6847 ± 0.0014 Å
• b: 11.3127 ± 0.0009 Å
• c: 12.3425 ± 0.0012 Å
• α: 77.04 ± 0.008°
• β: 72.789 ± 0.009°
• γ: 84.977 ± 0.009°
• Cell volume: 1258.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1773
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes