Information card for entry 4036247

Structure parameters

• Formula: C16 H22 O8
• Calculated formula: C16 H22 O8
• SMILES: O[C@H]([C@H]1C=CC(=O)O[C@@H](C)[C@H](O)C=CC(=O)O[C@@H](C)CC(=O)O1)C
• Title of publication: General Stereodivergent Enantioselective Total Synthetic Approach toward Macrosphelides A-G and M.
• Authors of publication: Häcker, Christine; Plietker, Bernd
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8055 - 8064
• a: 5.5897 ± 0.0004 Å
• b: 16.686 ± 0.0011 Å
• c: 9.1104 ± 0.0006 Å
• α: 90°
• β: 97.632 ± 0.003°
• γ: 90°
• Cell volume: 842.2 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0237
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No