Information card for entry 7151280

Structure parameters

• Formula: C17 H27 N3 O
• Calculated formula: C17 H27 N3 O
• SMILES: O=C(N[C@H]1[C@H](N(C)C)CCCC1)N[C@@H](C)c1ccccc1
• 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: 9.1661 ± 0.0004 Å
• b: 11.3191 ± 0.0006 Å
• c: 15.5757 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.01 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No