Information card for entry 4037331

Structure parameters

• Formula: C13 H17 Br Cl N O2
• Calculated formula: C13 H17 Br Cl N O2
• SMILES: O1[C@@H](C#N)C[C@H]2O[C@@H](C[C@H]2Cl)[C@@H](Br)C/C=C/[C@@H]1C
• Title of publication: Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation Fragmentations: Computational Modeling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C, and Marilzabicycloallene D.
• Authors of publication: Clarke, James; Bonney, Karl J.; Yaqoob, Muhammad; Solanki, Savade; Rzepa, Henry S.; White, Andrew J. P.; Millan, David S.; Braddock, D. Christopher
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9539 - 9552
• a: 9.9054 ± 0.00009 Å
• b: 16.3056 ± 0.00013 Å
• c: 17.66934 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2853.84 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No