Information card for entry 4028908

Structure parameters

• Chemical name: (2R,3R,E)-2-cyano-2,3,4-trimethylhex-4-enyl 4-nitrobenzoate
• Formula: C17 H20 N2 O4
• Calculated formula: C17 H20 N2 O4
• SMILES: O=N(=O)c1ccc(cc1)C(=O)OC[C@@](C#N)([C@@H](/C(=C/C)C)C)C.O=N(=O)c1ccc(cc1)C(=O)OC[C@](C#N)([C@H](/C(=C/C)C)C)C
• 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: 14.316 ± 0.011 Å
• b: 7.443 ± 0.006 Å
• c: 31.78 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3386 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No