Information card for entry 4118474

Structure parameters

• Formula: C15 H21 Cl N2 O3
• Calculated formula: C15 H21 Cl N2 O3
• SMILES: Clc1c([C@](O)(C(=O)OCC)CN=NC(C)(C)C)cccc1
• Title of publication: Asymmetric Formal Carbonyl-Ene Reactions of Formaldehyde tert-Butyl Hydrazone with α-Keto Esters: Dual Activation by Bis-urea Catalysts
• Authors of publication: Ana Crespo-Peña; David Monge; Eloísa Martín-Zamora; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12912 - 12915
• a: 5.9788 ± 0.0003 Å
• b: 15.7539 ± 0.0009 Å
• c: 17.1082 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.41 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No