Information card for entry 1553197

Structure parameters

• Common name: 20
• Chemical name: ()-(1S,11S,13R,14R,Z)-14-Bromo-11,13-dimethoxy-15,15-dimethyl-2.5.12-trioxa-4-azatricyclo[9.2.1.13,13]pentadec-3-ene
• Formula: C15 H24 Br N O5
• Calculated formula: C15 H24 Br N O5
• SMILES: Br[C@H]1[C@@]2(OC)O[C@@]3(C(C(=NOCCCCC2)O[C@H]13)(C)C)OC.Br[C@@H]1[C@]2(OC)O[C@]3(C(C(=NOCCCCC2)O[C@@H]13)(C)C)OC
• 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: 8.8508 ± 0.0008 Å
• b: 10.0352 ± 0.0008 Å
• c: 10.7879 ± 0.0009 Å
• α: 116.066 ± 0.0015°
• β: 107.114 ± 0.0016°
• γ: 90.5266 ± 0.0017°
• Cell volume: 811.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.65 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0722
• 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