Information card for entry 7159903

Structure parameters

• Formula: C18 H18 Br Cl2 N O2 S
• Calculated formula: C18 H18 Br Cl2 N O2 S
• Title of publication: Stereoselective Synthesis of gem-Dihalopiperidines via Halo-Aza-Prins Cyclization Reaction: Access to Piperidin-4-ones and Pyridines
• Authors of publication: Saikia, Anil Kumar; Bora, Surjya Kumar; Biswas, Subhamoy; Behera, Bipin Kumar
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 11.812 ± 0.002 Å
• b: 15.31 ± 0.003 Å
• c: 11.343 ± 0.002 Å
• α: 90°
• β: 112.195 ± 0.005°
• γ: 90°
• Cell volume: 1899.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No