Information card for entry 4104033

Structure parameters

• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: O=C1[C@@](CCC1)(C#N)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.O=C1[C@](CCC1)(C#N)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Linking Structural Dynamics and Functional Diversity in Asymmetric Catalysis
• Authors of publication: Akihiro Nojiri; Naoya Kumagai; Masakatsu Shibasaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3779 - 3784
• a: 18.8589 ± 0.0008 Å
• b: 10.4859 ± 0.0005 Å
• c: 18.3537 ± 0.0008 Å
• α: 90°
• β: 104.335 ± 0.003°
• γ: 90°
• Cell volume: 3516.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.1422
• Weighted residual factors for significantly intense reflections: 0.3281
• Weighted residual factors for all reflections included in the refinement: 0.3444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No