Information card for entry 7151279

Structure parameters

• Formula: C17 H27 N3 O
• Calculated formula: C17 H27 N3 O
• SMILES: [C@@H]1([C@@H](CCCC1)NC(=O)N[C@H](C)c1ccccc1)N(C)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: 8.7335 ± 0.0002 Å
• b: 22.165 ± 0.0006 Å
• c: 9.9252 ± 0.0003 Å
• α: 90°
• β: 101.774 ± 0.001°
• γ: 90°
• Cell volume: 1880.88 ± 0.09 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No