Information card for entry 4105996

Structure parameters

• Common name: RajanBabu 1584
• Formula: C18 H24 O3
• Calculated formula: C18 H24 O3
• SMILES: [C@@H]12CC[C@@H](c3c(c(c(c(C(=O)C[C@@H]1C)c23)C)OC)OC)C
• Title of publication: Ethylene in Organic Synthesis. Repetitive Hydrovinylation of Alkenes for Highly Enantioselective Syntheses of Pseudopterosins
• Authors of publication: Daniel J. Mans; G. Adam Cox; T. V. RajanBabu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5776 - 5779
• a: 5.8949 ± 0.0001 Å
• b: 12.0754 ± 0.0002 Å
• c: 22.2647 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1584.87 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No