Information card for entry 7151277

Structure parameters

• Formula: C18 H29 N3 O
• Calculated formula: C18 H29 N3 O
• SMILES: [C@H]1(CCCC[C@H]1NC(=O)Nc1c(cc(cc1C)C)C)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: 11.8168 ± 0.0003 Å
• b: 16.6626 ± 0.0006 Å
• c: 18.2008 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3583.71 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No