Information card for entry 2220735

Structure parameters

• Chemical name: <i>N</i>-[4-Acetyl-5-methyl-5-(2-<i>p</i>-tolylpropyl)-4,5-dihydro-1,3,4- thiadiazol-2-yl]acetamide
• Formula: C17 H23 N3 O2 S
• Calculated formula: C17 H23 N3 O2 S
• SMILES: c1cc(ccc1C)[C@H](C[C@@]1(C)N(C(=O)C)N=C(NC(=O)C)S1)C.c1cc(ccc1C)[C@@H](C[C@]1(C)N(C(=O)C)N=C(NC(=O)C)S1)C
• Title of publication: <i>N</i>-[4-Acetyl-5-methyl-5-(2-<i>p</i>-tolylpropyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Authors of publication: Tebaa, Mohamed; Mazoir, Noureddine; Maya, Celia M.; Nouzha, Bouhmaida; Benharref, Ahmed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o267 - o268
• a: 9.3984 ± 0.0002 Å
• b: 11.051 ± 0.0002 Å
• c: 16.6045 ± 0.0003 Å
• α: 90°
• β: 90.442 ± 0.01°
• γ: 90°
• Cell volume: 1724.52 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes