Information card for entry 1545475

Structure parameters

• Formula: C20 H16 O7
• Calculated formula: C20 H16 O7
• SMILES: O1C(=C(C(=O)[C@@]21C(=O)O[C@H]([C@@H]2O)C(=O)c1ccccc1)C)c1oc(cc1)C.O1C(=C(C(=O)[C@]21C(=O)O[C@@H]([C@H]2O)C(=O)c1ccccc1)C)c1oc(cc1)C
• Title of publication: Enantioselective Synthesis of Cephalimysins B and C.
• Authors of publication: Chalupa, David; Vojáčková, Petra; Partl, Jiří; Pavlović, Dražen; Nečas, Marek; Švenda, Jakub
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 750 - 753
• a: 6.8562 ± 0.0005 Å
• b: 10.2038 ± 0.0006 Å
• c: 24.6697 ± 0.0016 Å
• α: 90°
• β: 92.102 ± 0.006°
• γ: 90°
• Cell volume: 1724.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No