Information card for entry 4025933

Structure parameters

• Formula: C15 H16 Br N O5
• Calculated formula: C15 H16 Br N O5
• SMILES: O1[C@H]2[C@H](Br)CC[C@@H]([C@@H]1CC2)OC(=O)c1ccc(cc1)N(=O)=O.O1[C@@H]2[C@@H](Br)CC[C@H]([C@H]1CC2)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: 13.6954 ± 0.0004 Å
• b: 6.38506 ± 0.00018 Å
• c: 17.6341 ± 0.0006 Å
• α: 90°
• β: 104.081 ± 0.003°
• γ: 90°
• Cell volume: 1495.7 ± 0.08 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: 0.0614
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No