Information card for entry 7204489

Structure parameters

• Formula: C36 H50 Cl Hg N O5 S Si
• Calculated formula: C36 H50 Cl Hg N O5 S Si
• SMILES: C(=O)([C@H]([C@@H]1CC[C@H]([C@@H]([C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[Hg]Cl)O1)C)N1[C@H]2[C@@]3(CC[C@H](C2)C3(C)C)CS1(=O)=O
• Title of publication: A nucleophilic addition ring closure [NARC]-based synthesis of (+) -nonactic acid
• Authors of publication: Fraser, Benjamin; Perlmutter, Patrick
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2896
• a: 7.5515 ± 0.0001 Å
• b: 19.054 ± 0.0001 Å
• c: 25.3617 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3649.2 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• 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: 0.0242
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No