Information card for entry 7150452

Structure parameters

• Common name: Compound X
• Formula: C18 H34 O5 Si
• Calculated formula: C18 H34 O5 Si
• SMILES: [Si](OCC[C@@H]1[C@H]2CC([C@]2(OC1=O)[C@H](O)CO)(C)C)(C)(C)C(C)(C)C.[Si](OCC[C@H]1[C@@H]2CC([C@@]2(OC1=O)[C@@H](O)CO)(C)C)(C)(C)C(C)(C)C
• Title of publication: The first synthetic studies on pestalotiopsin A. A stereocontrolled approach to the functionalised bicyclic coreElectronic supplementary information (ESI) available: crystal structure analysis of 18a. See http://www.rsc.org/suppdata/ob/b2/b209066j/
• Authors of publication: Johnston, Derek; Couché, Emmanuel; Edmonds, David J.; Muir, Kenneth W.; Procter, David J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 328
• a: 12.677 ± 0.0002 Å
• b: 12.7397 ± 0.0002 Å
• c: 13.0974 ± 0.0002 Å
• α: 102.147 ± 0.001°
• β: 95.218 ± 0.001°
• γ: 91.166 ± 0.001°
• Cell volume: 2057.62 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No