Information card for entry 1553201

Structure parameters

• Common name: 9
• Chemical name: ()-(1S,11R,12S,14S)-11-Hydroxy-10,10-dimethyl-7,13,15-trioxa-8-azatetracyclo[9.3.1.01,8.012,14]pentadecan-9-one
• Formula: C13 H19 N O5
• Calculated formula: C13 H19 N O5
• SMILES: C1(=O)C([C@]2([C@H]3[C@@H]([C@]4(CCCCCON14)O2)O3)O)(C)C.C1(=O)C([C@@]2([C@@H]3[C@H]([C@@]4(CCCCCON14)O2)O3)O)(C)C
• 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: 10.9816 ± 0.0005 Å
• b: 9.2222 ± 0.0004 Å
• c: 13.0751 ± 0.0006 Å
• α: 90°
• β: 107.689 ± 0.0008°
• γ: 90°
• Cell volume: 1261.57 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1382
• 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