Information card for entry 4028712

Structure parameters

• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• SMILES: O1C(=O)CC[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]12)(C)C
• 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: 7.1089 ± 0.0003 Å
• b: 7.2805 ± 0.0003 Å
• c: 20.2476 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.94 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0717
• 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