Information card for entry 4108974

Structure parameters

• Formula: C19 H22 O6
• Calculated formula: C19 H22 O6
• SMILES: O1[C@@H]2[C@@H](C[C@]34OC(=O)C(=C13)C(=O)[C@@H](C[C@@H](C(=O)C=C[C@@H]4[C@H]2O)C)C)C
• Title of publication: Total Synthesis of Abyssomicin C, Atrop-abyssomicin C, and Abyssomicin D: Implications for Natural Origins of Atrop-abyssomicin C
• Authors of publication: K. C. Nicolaou; Scott T. Harrison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 429 - 440
• a: 20.934 ± 0.004 Å
• b: 6.895 ± 0.0014 Å
• c: 12.745 ± 0.003 Å
• α: 90°
• β: 93.88 ± 0.03°
• γ: 90°
• Cell volume: 1835.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No