Information card for entry 1513829

Structure parameters

• Formula: C23 H40 I N O5 Si2
• Calculated formula: C23 H40 I N O5 Si2
• SMILES: Ic1cccc2c1NC(=O)[C@@]2(O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](O)CO
• 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: 9.2285 ± 0.0004 Å
• b: 12.5843 ± 0.0005 Å
• c: 12.7057 ± 0.0005 Å
• α: 99.428 ± 0.002°
• β: 109.693 ± 0.002°
• γ: 94.741 ± 0.002°
• Cell volume: 1355.32 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No