Information card for entry 4116875

Structure parameters

• Formula: C21 H31 Cl Hg O5
• Calculated formula: C21 H31 Cl Hg O5
• SMILES: [Hg]1(Cl)[O]2[C@]3([C@@]4(OCCC4)[C@@]4(OCCC4)[C@]4(OCCC4)[C@@H]1[C@]13OCCC1)CCC2.[Hg]1(Cl)[O]2[C@@]3([C@]4(OCCC4)[C@]4(OCCC4)[C@@]4(OCCC4)[C@H]1[C@@]13OCCC1)CCC2
• 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: 9.1663 ± 0.0002 Å
• b: 16.0242 ± 0.0004 Å
• c: 14.9673 ± 0.0004 Å
• α: 90°
• β: 103.375 ± 0.001°
• γ: 90°
• Cell volume: 2138.81 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.0701
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No