Information card for entry 2023240

Structure parameters

• Chemical name: 3-(2-Chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• Formula: C33 H29 Cl N2 O2
• Calculated formula: C33 H29 Cl N2 O2
• Title of publication: Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• Authors of publication: Divyabharathi, Sivagnanam; Karthiga, Anjalai Ramachandran; Shalo, Rajans Reshwen; Rajeswari, Krishnan; Vidhyasagar, Thankakan; Selvanayagam, Sivashanmugam
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 981 - 985
• a: 9.229 ± 0.003 Å
• b: 19.235 ± 0.006 Å
• c: 30.058 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5336 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.155
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No