Information card for entry 2237969

Structure parameters

• Chemical name: 3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,6-diphenylpiperidin-4-one
• Formula: C24 H25 N3 O2 S2
• Calculated formula: C24 H25 N3 O2 S2
• SMILES: O=C1[C@H](C)[C@@H](c2ccccc2)N([C@H]([C@@H]1C)c1ccccc1)C(=O)CSc1nnc(s1)C
• Title of publication: 3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,6-diphenylpiperidin-4-one
• Authors of publication: Ganesan, S.; Sugumar, P.; Ananthan, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o845
• a: 9.1342 ± 0.0006 Å
• b: 9.2874 ± 0.0006 Å
• c: 27.0454 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2294.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes