Information card for entry 4106212

Structure parameters

• Formula: C28 H29 F3 N2 O2 Si
• Calculated formula: C28 H29 F3 N2 O2 Si
• SMILES: [Si](C(=C\c1cccc2ccccc12)/C(=N\c1ccc(cc1)C(F)(F)F)N1C(=O)OCC1(C)C)(C)(C)C
• Title of publication: Catalyst-Controlled Torquoselectivity Switch in the 4π Ring-Opening Reaction of 2-Amino-2-azetines Giving β-Substituted α,β-Unsaturated Amidines
• Authors of publication: Naoya Shindoh; Kazuo Kitaura; Yoshiji Takemoto; Kiyosei Takasu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8470 - 8473
• a: 10.491 ± 0.001 Å
• b: 10.657 ± 0.001 Å
• c: 13.007 ± 0.001 Å
• α: 96.564 ± 0.003°
• β: 103.027 ± 0.003°
• γ: 110.125 ± 0.003°
• Cell volume: 1300.7 ± 0.2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No