Information card for entry 4025609

Structure parameters

• Formula: C23 H33 N O2 Si
• Calculated formula: C23 H33 N O2 Si
• SMILES: [Si]([C@H](OC(=O)N(C(C)C)C(C)C)/C=C/c1cccc2ccccc12)(C)(C)C
• Title of publication: Configurationally Labile Enantioenriched Lithiated 3-Arylprop-2-enyl Carbamates: Joint Experimental and Quantum Chemical Investigations on the Equilibrium of Epimers
• Authors of publication: Thérèse Hémery; Robert Huenerbein; Roland Fröhlich; Stefan Grimme; Dieter Hoppe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5716 - 5720
• a: 8.2332 ± 0.0003 Å
• b: 11.5989 ± 0.0004 Å
• c: 23.8708 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2279.57 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No