Information card for entry 4118494

Structure parameters

• Formula: C25 H28 Cl N O6
• Calculated formula: C25 H28 Cl N O6
• SMILES: Clc1cc2[C@]3([C@@H](C(=O)OCC)[C@@H]4CC[C@H]3CC\4=C/C=O)C(=O)N(c2cc1)C(=O)OC(C)(C)C
• Title of publication: Cross-trienamines in Asymmetric Organocatalysis
• Authors of publication: Kim Søholm Halskov; Tore Kiilerich Johansen; Rebecca L. Davis; Marianne Steurer; Frank Jensen; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12943 - 12946
• a: 7.61622 ± 0.00015 Å
• b: 12.3664 ± 0.0003 Å
• c: 13.3676 ± 0.0002 Å
• α: 75.4211 ± 0.0017°
• β: 89.7585 ± 0.0015°
• γ: 75.0582 ± 0.0018°
• Cell volume: 1174.81 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0678
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No