Information card for entry 7156900

Structure parameters

• Formula: C19 H19 Br O2
• Calculated formula: C19 H19 Br O2
• Title of publication: How an early or late transition state impacts the stereoselectivity of tetrahydropyran formation by intramolecular oxa-Michael addition.
• Authors of publication: Csókás, Dániel; Ho, Annabel Xuan Ying; Ramabhadran, Raghunath O.; Bates, Roderick W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 25
• Pages of publication: 6293 - 6304
• a: 15.9582 ± 0.0005 Å
• b: 9.1314 ± 0.0003 Å
• c: 10.7679 ± 0.0003 Å
• α: 90°
• β: 91.0981 ± 0.0011°
• γ: 90°
• Cell volume: 1568.82 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No