Information card for entry 1506695

Structure parameters

• Chemical name: (3aS,5R,6S,6aS)-5-(tert-butyldimethylsilyloxy)-6- (trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen- 2-yl trifluoromethanesulfonate
• Formula: C35 H41 F3 O5 S Si
• Calculated formula: C35 H41 F3 O5 S Si
• SMILES: [Si](O[C@@H]1C[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C
• Title of publication: Access to isocarbacyclin derivatives via substrate-controlled enolate formation: total synthesis of 15-deoxy-16-(m-tolyl)- 17,18,19,20-tetranorisocarbacyclin
• Authors of publication: Sheddan, Neil A.; Mulzer, Johann
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5115 - 5118
• a: 10.605 ± 0.002 Å
• b: 15 ± 0.003 Å
• c: 21.184 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3369.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No