Information card for entry 2217718

Structure parameters

• Chemical name: (±)-N-[4-Acetyl-5-methyl-5-(4-methylcyclohex-3-enyl)-4,5-dihydro-\ 1,3,4-thiadiazol-2-yl]acetamide
• Formula: C14 H21 N3 O2 S
• Calculated formula: C14 H21 N3 O2 S
• SMILES: [C@@]1(C)([C@@H]2CC=C(CC2)C)SC(=NN1C(=O)C)NC(=O)C.[C@]1(C)([C@H]2CC=C(CC2)C)SC(=NN1C(=O)C)NC(=O)C
• Title of publication: (±)-<i>N</i>-[4-Acetyl-5-methyl-5-(4-methylcyclohex-3-enyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
• Authors of publication: Mohammed, Tebbaa; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha; Benharref, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o610 - o611
• a: 16.6855 ± 0.0003 Å
• b: 16.6855 ± 0.0003 Å
• c: 21.8961 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6096 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes