Information card for entry 1553200

Structure parameters

• Common name: 12
• Chemical name: 12-Acetyl-2,2-Dimethyl-5.14-dioxa-4-azabicyclo[9.2.1]tetradeca-1(13),11-dien-3-one
• Formula: C15 H21 N O4
• Calculated formula: C15 H21 N O4
• SMILES: C1(=O)C(c2cc(c(CCCCCON1)o2)C(=O)C)(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: 17.0197 ± 0.0005 Å
• b: 16.271 ± 0.0005 Å
• c: 10.1414 ± 0.0003 Å
• α: 90°
• β: 99.0774 ± 0.0005°
• γ: 90°
• Cell volume: 2773.26 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1275
• 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