Information card for entry 7155482

Structure parameters

• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: Brc1c(cccc1)[C@H]1O[C@H](CC[C@@H]1C(C)(C)NC(=O)C)C.Brc1c(cccc1)[C@@H]1O[C@@H](CC[C@H]1C(C)(C)NC(=O)C)C
• Title of publication: Diastereoselective synthesis of tetrahydropyrans via Prins-Ritter and Prins-arylthiolation cyclization reactions.
• Authors of publication: Hazarika, Nabajyoti; Sarmah, Barnali; Bordoloi, Manobjyoti; Phukan, Prodeep; Baishya, Gakul
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2003 - 2012
• a: 13.8738 ± 0.0004 Å
• b: 16.4725 ± 0.0005 Å
• c: 7.3033 ± 0.0002 Å
• α: 90°
• β: 105.255 ± 0.0016°
• γ: 90°
• Cell volume: 1610.26 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No