Information card for entry 4021581

Structure parameters

• Formula: C14 H11 N O6
• Calculated formula: C14 H11 N O6
• SMILES: O1C(=O)C[C@@H]2OC[C@]3(O)/C(=N\O)c4ccccc4C(=O)[C@@]123.O1C(=O)C[C@H]2OC[C@@]3(O)/C(=N\O)c4ccccc4C(=O)[C@]123
• Title of publication: Studies on the Total Synthesis of Lactonamycin: Construction of Model ABCD Ring Systems
• Authors of publication: David A. Henderson; Philip N. Collier; Gregoire Pavé; Paula Rzepa; Andrew J. P. White; Jeremy N. Burrows; Anthony G. M. Barrett
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2434 - 2444
• a: 11.822 ± 0.004 Å
• b: 10.17 ± 0.003 Å
• c: 20.703 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No