Information card for entry 4109983

Structure parameters

• Formula: C37 H45 Br N4 O11
• Calculated formula: C37 H45 Br N4 O11
• SMILES: Brc1cccc2[C@]3(C(=O)N(c12)COC)c1oc(nc1C(=O)OC)[C@H](C(C)C)NC(=O)[C@H](Cc1cc3c(cc1)O)NC(=O)OC(C)(C)C.O=C(OCC)C
• Title of publication: An Expedient Formal Total Synthesis of (-)-Diazonamide A via a Powerful, Stereoselective O-Aryl to C-Aryl Migration To Form the C10 Quaternary Center
• Authors of publication: Chi-Ming Cheung; Frederick W. Goldberg; Philip Magnus; Claire J. Russell; Rachel Turnbull; Vince Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12320 - 12327
• a: 10.6274 ± 0.0003 Å
• b: 11.7059 ± 0.0004 Å
• c: 15.3407 ± 0.0006 Å
• α: 90°
• β: 93.78 ± 0.001°
• γ: 90°
• Cell volume: 1904.28 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No