Information card for entry 4028708

Structure parameters

• Formula: C20 H30 O9
• Calculated formula: C20 H30 O9
• SMILES: O([C@H]1O[C@H]2[C@H](O[C@@H]3OC(O[C@H]23)(C)C)CC1)[C@H]1O[C@H]2[C@H](O[C@@H]3OC(O[C@H]23)(C)C)CC1
• Title of publication: Total Synthesis of Herbicidin C and Aureonuclemycin: Impasses and New Avenues
• Authors of publication: Dominik Hager; Christian Paulitz; Jörg Tiebes; Peter Mayer; Dirk Trauner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10784 - 10801
• a: 10.7518 ± 0.0003 Å
• b: 17.896 ± 0.0006 Å
• c: 16.0933 ± 0.0004 Å
• α: 90°
• β: 90.165 ± 0.002°
• γ: 90°
• Cell volume: 3096.57 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No