Information card for entry 4106658

Structure parameters

• Formula: C16 H17 Cl N2 O6
• Calculated formula: C16 H17 Cl N2 O6
• SMILES: Clc1c(C(=O)OC[C@@H]2C=CC[C@H]2C(=O)N(OC)C)ccc(N(=O)=O)c1
• Title of publication: Catalysis-Based and Protecting-Group-Free Total Syntheses of the Marine Oxylipins Hybridalactone and the Ecklonialactones A, B, and C
• Authors of publication: Volker Hickmann; Azusa Kondoh; Barbara Gabor; Manuel Alcarazo; Alois Fürstner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13471 - 13480
• a: 16.4887 ± 0.0006 Å
• b: 7.1507 ± 0.0003 Å
• c: 14.5744 ± 0.0006 Å
• α: 90°
• β: 101.336 ± 0.001°
• γ: 90°
• Cell volume: 1684.88 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No