Information card for entry 2023249

Structure parameters

• Common name: 3-Methyl-1-(2-thiocyanatoacetyl)-2,6-bis(4-methylphenyl)piperidin-4-one
• Chemical name: 1-[2-(Cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
• Formula: C23 H24 N2 O2 S
• Calculated formula: C23 H24 N2 O2 S
• Title of publication: Crystal structure, Hirshfeld surface analysis, DFT optimized molecular structure and the molecular docking studies of 1-[2-(cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
• Authors of publication: Karthiga, A. R.; Divyabharathi, S.; Shalo, R. Reshwen; Rajeswari, K.; Vidhyasagar, T.; Selvanayagam, S.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 9.3404 ± 0.0006 Å
• b: 13.1888 ± 0.0009 Å
• c: 17.4549 ± 0.0011 Å
• α: 79.515 ± 0.002°
• β: 87.981 ± 0.002°
• γ: 88.516 ± 0.002°
• Cell volume: 2112.6 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No