Information card for entry 1508171

Structure parameters

• Formula: C22 H26 F3 N O3
• Calculated formula: C22 H26 F3 N O3
• SMILES: C(c1ccc(cc1)[C@@H]([C@H](CCCC)C(=O)N(C)c1ccc(cc1)OC)O)(F)(F)F.C(c1ccc(cc1)[C@H]([C@@H](CCCC)C(=O)N(C)c1ccc(cc1)OC)O)(F)(F)F
• Title of publication: Three-component reaction discovery enabled by mass spectrometry of self-assembled monolayers.
• Authors of publication: Montavon, Timothy J.; Li, Jing; Cabrera-Pardo, Jaime R; Mrksich, Milan; Kozmin, Sergey A.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 45 - 51
• a: 10.305 ± 0.002 Å
• b: 11.201 ± 0.003 Å
• c: 11.779 ± 0.003 Å
• α: 63.547 ± 0.004°
• β: 65.449 ± 0.004°
• γ: 66.927 ± 0.004°
• Cell volume: 1070.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No