Information card for entry 1504558

Structure parameters

• Formula: C16 H19 F3 N2 O4
• Calculated formula: C16 H19 F3 N2 O4
• SMILES: O=C(OCC)c1[nH]c2c(c1[C@@](N)(C(F)(F)F)C(=O)OCC)cccc2
• Title of publication: Triflic acid-catalyzed highly stereoselective friedel-crafts aminoalkylation of indoles and pyrroles.
• Authors of publication: Abid, Mohammed; Teixeira, Liliana; Török, Béla
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 933 - 935
• a: 6.3471 ± 0.0007 Å
• b: 9.1849 ± 0.0011 Å
• c: 28.994 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No