Information card for entry 7203388

Structure parameters

• Formula: C12 H10 F3 N O2
• Calculated formula: C12 H10 F3 N O2
• SMILES: FC(F)(F)c1ccc(cc1)/C=C/1OC(=O)N(C1)C
• Title of publication: Carboxylative cyclization of propargylamines with supercritical carbon dioxide
• Authors of publication: Kayaki, Yoshihito; Yamamoto, Masafumi; Suzuki, Tomoyuki; Ikariya, Takao
• Journal of publication: Green Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 1019
• a: 7.925 ± 0.005 Å
• b: 10.643 ± 0.006 Å
• c: 13.886 ± 0.008 Å
• α: 90°
• β: 99.478 ± 0.008°
• γ: 90°
• Cell volume: 1155.2 ± 1.2 ų
• Cell temperature: 193.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No