Information card for entry 2239932

Structure parameters

• Chemical name: 3-Methyl-2,6-bis(4-methyl-1,3-thiazol-5-yl)piperidin-4-one
• Formula: C14 H17 N3 O S2
• Calculated formula: C14 H17 N3 O S2
• SMILES: [C@@H]1(CC(=O)[C@@H]([C@@H](c2c(C)ncs2)N1)C)c1c(C)ncs1.[C@H]1(CC(=O)[C@H]([C@H](c2c(C)ncs2)N1)C)c1c(C)ncs1
• Title of publication: Crystal structure of 3-methyl-2,6-bis(4-methyl-1,3-thiazol-5-yl)piperidin-4-one
• Authors of publication: Manimaran, A.; Sethusankar, K.; Ganesan, S.; Ananthan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1055
• a: 11.389 ± 0.005 Å
• b: 12.66 ± 0.005 Å
• c: 21.667 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3124 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes