Information card for entry 1513830

Structure parameters

• Formula: C28 H49 I N2 O6 Si2
• Calculated formula: C28 H49 I N2 O6 Si2
• SMILES: Ic1cccc2c1N[C@]1(O[C@@H]([C@@H](O[Si](CC)(CC)CC)[C@@]21O[Si](CC)(CC)CC)CO)NC(=O)OC(C)(C)C
• Title of publication: A Convergent Synthesis of the Fully Elaborated Macrocyclic Core of TMC-95A.
• Authors of publication: Coste, Alexis; Bayle, Alexandre; Marrot, Jérome; Evano, Gwilherm
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1306 - 1309
• a: 9.373 ± 0.003 Å
• b: 12.818 ± 0.005 Å
• c: 27.701 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3328 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No