Information card for entry 7105212

Structure parameters

• Formula: C16 H19 N O4 S
• Calculated formula: C16 H19 N O4 S
• SMILES: S1(=O)(=O)N2[C@@H]3[C@](c4c1cc(OC)c(c4)OC)(C=C2)CCCC3.S1(=O)(=O)N2[C@H]3[C@@](c4c1cc(OC)c(c4)OC)(C=C2)CCCC3
• Title of publication: Selective generation of quaternary all-carbon-centres through Heck-cyclisations: synthesis of mesembrane.
• Authors of publication: Klein, Johannes E M N; Geoghegan, Kimberly; Méral, Nicolas; Evans, Paul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 937 - 939
• a: 9.8281 ± 0.0012 Å
• b: 14.6214 ± 0.0018 Å
• c: 10.9381 ± 0.0014 Å
• α: 90°
• β: 110.548 ± 0.002°
• γ: 90°
• Cell volume: 1471.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.7445 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No