Information card for entry 4028905

Structure parameters

• Formula: C19 H18 N2 O4
• Calculated formula: C19 H18 N2 O4
• SMILES: O(C[C@](C#N)([C@@H](C)c1ccccc1)C)C(=O)c1ccc(N(=O)=O)cc1.O(C[C@@](C#N)([C@H](C)c1ccccc1)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Metalated Nitriles: Internal 1,2-Asymmetric Induction
• Authors of publication: Fleming, Fraser F.; Liu, Wang; Ghosh, Somraj; Steward, Omar W.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2803 - 2810
• a: 7.146 ± 0.007 Å
• b: 17.894 ± 0.006 Å
• c: 7.051 ± 0.002 Å
• α: 96.66 ± 0.03°
• β: 96.2 ± 0.04°
• γ: 81.62 ± 0.05°
• Cell volume: 882.2 ± 1 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.439
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No