Information card for entry 7152988

Structure parameters

• Formula: C18 H22 O7
• Calculated formula: C18 H22 O7
• SMILES: [C@@]12([C@@]3(C(=O)CC[C@]4([C@H]1COC4)O3)C(=O)OC(C)(C)C)C(=CC(=O)O2)C.[C@]12([C@]3(C(=O)CC[C@@]4([C@@H]1COC4)O3)C(=O)OC(C)(C)C)C(=CC(=O)O2)C
• Title of publication: First studies directed towards the diastereoselective synthesis of the BCD tricyclic core of brownin F.
• Authors of publication: Rodier, Fabien; Parrain, Jean-Luc; Chouraqui, Gaëlle; Commeiras, Laurent
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4178 - 4185
• a: 13.6639 ± 0.0004 Å
• b: 11.0259 ± 0.0002 Å
• c: 11.8705 ± 0.0002 Å
• α: 90°
• β: 106.134 ± 0.001°
• γ: 90°
• Cell volume: 1717.94 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No