Information card for entry 2221965

Structure parameters

• Chemical name: <i>N</i>-[4-Acetyl-5-(2-methylprop-1-enyl)-5-(2-<i>p</i>-tolylpropyl)-\ 4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Formula: C20 H27 N3 O2 S
• Calculated formula: C20 H27 N3 O2 S
• SMILES: c1cc(ccc1C)[C@@H](C[C@]1(C=C(C)C)N(C(=O)C)N=C(NC(=O)C)S1)C.c1cc(ccc1C)[C@H](C[C@@]1(C=C(C)C)N(C(=O)C)N=C(NC(=O)C)S1)C
• Title of publication: <i>N</i>-[4-Acetyl-5-(2-methylprop-1-enyl)-5-(2-<i>p</i>-tolylpropyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Authors of publication: Mazoir, Noureddine; El Ammari, Lahcen; Bouhmaida, Nouzha; Dahaoui, Slimane; Benharref, Ahmed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1269 - o1270
• a: 10.855 ± 0.002 Å
• b: 14.193 ± 0.002 Å
• c: 12.854 ± 0.004 Å
• α: 90°
• β: 90.955 ± 0.011°
• γ: 90°
• Cell volume: 1980.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes