Information card for entry 1507635

Structure parameters

• Formula: C11 H13 Br N O5
• Calculated formula: C11 H13 Br N O5
• SMILES: BrC1=C([C@@H]2[C@@H](C[C@H]1C([C@@H]2O)(OC)OC)N(=O)=O)C.BrC1=C([C@H]2[C@H](C[C@@H]1C([C@H]2O)(OC)OC)N(=O)=O)C
• Title of publication: Construction of the Azocane (Azacyclooctane) Moiety of the Lycopodium Alkaloid Lycopladine H via an Intramolecular Hydroaminomethylation Strategy.
• Authors of publication: Sacher, Joshua R.; Weinreb, Steven M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2172 - 2175
• a: 8.818 ± 0.003 Å
• b: 12.852 ± 0.004 Å
• c: 23.452 ± 0.007 Å
• α: 90°
• β: 96.024 ± 0.006°
• γ: 90°
• Cell volume: 2643.1 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No