Information card for entry 4025939

Structure parameters

• Formula: C15 H16 Br N O5
• Calculated formula: C15 H16 Br N O5
• SMILES: O1[C@@H]2CC[C@H](Br)[C@H](CC[C@H]12)OC(=O)c1ccc(cc1)N(=O)=O.O1[C@H]2CC[C@@H](Br)[C@@H](CC[C@@H]12)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Intramolecular Bromonium Ion Assisted Epoxide Ring-Opening: Capture of the Oxonium Ion with an Added External Nucleophile
• Authors of publication: Karl J. Bonney; D. Christopher Braddock; Andrew J. P. White; Muhammad Yaqoob
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 97 - 104
• a: 7.0794 ± 0.00012 Å
• b: 31.7774 ± 0.0003 Å
• c: 7.32126 ± 0.00012 Å
• α: 90°
• β: 117.338 ± 0.002°
• γ: 90°
• Cell volume: 1463.07 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No