Information card for entry 7151273

Structure parameters

• Formula: C21 H25 F6 N3 O
• Calculated formula: C21 H25 F6 N3 O
• SMILES: [C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(CC=C)CC=C
• 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: 9.384 ± 0.001 Å
• b: 9.969 ± 0.001 Å
• c: 12.623 ± 0.001 Å
• α: 81.56 ± 0.01°
• β: 89.69 ± 0.01°
• γ: 71.13 ± 0.01°
• Cell volume: 1104.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No