Information card for entry 4112254

Structure parameters

• Formula: C19 H32 O6
• Calculated formula: C19 H32 O6
• SMILES: O1C(=O)C[C@@H](O)[C@H](CC[C@H]1[C@@H](C(=O)[C@]1(O[C@@H]1C[C@H](O)C(C)C)C)C)C
• Title of publication: A Concise Synthesis of the Octalactins
• Authors of publication: Paul T. O'Sullivan; Wilm Buhr; Mary Ann M. Fuhry; Justin R. Harrison; John E. Davies; Neil Feeder; David R. Marshall; Jonathan W. Burton; Andrew B. Holmes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2194 - 2207
• a: 9.961 ± 0.004 Å
• b: 20.869 ± 0.005 Å
• c: 9.596 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1994.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0755
• Goodness-of-fit parameter for all reflections: 0.95
• Goodness-of-fit parameter for significantly intense reflections: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No