Information card for entry 1553198

Structure parameters

• Common name: 11
• Chemical name: ()-(1R,11R,12S)-1,12-Dihydroxy-2,2-dimethyl-5.14-dioxa-4-azabicyclo[9.2.1]tetradecan-3-one
• Formula: C14 H23 Cl2 N O5
• Calculated formula: C14 H23 Cl2 N O5
• SMILES: C1(=O)C([C@]2(C[C@@H]([C@]3(CCCCCON13)O2)O)O)(C)C.C(Cl)Cl.C1(=O)C([C@@]2(C[C@H]([C@@]3(CCCCCON13)O2)O)O)(C)C.C(Cl)Cl
• Title of publication: Access to bicyclic hydroxamate macrocycles via intramolecular aza-(4 + 3) cyloaddition reactions of aza-oxyallylic cation intermediates
• Authors of publication: Acharya, A.; Eickhoff, J. A.; Chen, K.; Catalano, V. J.; Jeffrey, C. S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 330
• a: 11.7775 ± 0.0008 Å
• b: 8.7429 ± 0.0006 Å
• c: 16.8595 ± 0.0012 Å
• α: 90°
• β: 105.852 ± 0.0013°
• γ: 90°
• Cell volume: 1670 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No