Information card for entry 7151272

Structure parameters

• Formula: C26 H33 F6 N3 O2
• Calculated formula: C26 H33 F6 N3 O2
• SMILES: [C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(Cc1ccccc1)C.C(C)(C)O
• Title of publication: Structural optimization of thiourea-based bifunctional organocatalysts for the highly enantioselective dynamic kinetic resolution of azlactones.
• Authors of publication: Berkessel, Albrecht; Mukherjee, Santanu; Müller, Thomas N; Cleemann, Felix; Roland, Katrin; Brandenburg, Marc; Neudörfl, Jörg-M; Lex, Johann
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 4319 - 4330
• a: 14.2234 ± 0.0007 Å
• b: 8.9069 ± 0.0005 Å
• c: 21.5226 ± 0.0013 Å
• α: 90°
• β: 90.89 ± 0.002°
• γ: 90°
• Cell volume: 2726.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No