Information card for entry 4116879

Structure parameters

• Formula: C21 H31 Cl Hg O5
• Calculated formula: C21 H31 Cl Hg O5
• SMILES: [Hg](Cl)C1[C@]2(OCCC2)[C@]2(OCCC2)C2(OCCC2)[C@]2(OCCC2)[C@]21OCCC2.[Hg](Cl)C1[C@@]2(OCCC2)[C@@]2(OCCC2)C2(OCCC2)[C@@]2(OCCC2)[C@@]21OCCC2
• Title of publication: Intramolecular Oxymercuration of Stereoisomeric Cyclohexyl-Belted Poly(spirotetrahydrofuranyl) Platforms
• Authors of publication: Leo A. Paquette; David G. Bolin; Marshall Stepanian; Bruce M. Branan; Uppuluri V. Mallavadhani; Jinsung Tae; Shawn W. E. Eisenberg; Robin D. Rogers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 11603 - 11615
• a: 16.9663 ± 0.0003 Å
• b: 15.3304 ± 0.0002 Å
• c: 7.7748 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.23 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0524
• Goodness-of-fit parameter for all reflections: 0.893
• Goodness-of-fit parameter for significantly intense reflections: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No