Information card for entry 4111046

Structure parameters

• Formula: C27 H31 N O8
• Calculated formula: C27 H31 N O8
• SMILES: [C@@H]([C@H]1O[C@@]1(CCC=C)COC(=O)c1ccc(cc1)N(=O)=O)(O)c1c(ccc(c1CC(=C)C)OC)OC.[C@H]([C@@H]1O[C@]1(CCC=C)COC(=O)c1ccc(cc1)N(=O)=O)(O)c1c(ccc(c1CC(=C)C)OC)OC
• Title of publication: Highly Convergent Three Component Benzyne Coupling: The Total Synthesis of ent-Clavilactone B
• Authors of publication: Igor Larrosa; Marianne I. Da Silva; Patricio M. Gómez; Peter Hannen; Eunjung Ko; Steven R. Lenger; Simon R. Linke; Andrew J. P. White; Donna Wilton; Anthony G. M. Barrett
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14042 - 14043
• a: 10.976 ± 0.002 Å
• b: 11.368 ± 0.002 Å
• c: 11.4464 ± 0.0018 Å
• α: 90.079 ± 0.014°
• β: 116.397 ± 0.017°
• γ: 101.338 ± 0.015°
• Cell volume: 1247.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No