Information card for entry 1503443

Structure parameters

• Formula: C16 H23 N O2
• Calculated formula: C16 H23 N O2
• SMILES: O[C@H](C[C@@]([C@@H](O)c1ccccc1)(C#N)C)C(C)(C)C.O[C@@H](C[C@]([C@H](O)c1ccccc1)(C#N)C)C(C)(C)C
• Title of publication: Gamma-hydroxynitrile alkylations: electrophile-dependent stereoselectivity.
• Authors of publication: Mycka, Robert J.; Steward, Omar W.; Fleming, Fraser F.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3030 - 3033
• a: 25.123 ± 0.003 Å
• b: 6.487 ± 0.0012 Å
• c: 27.418 ± 0.004 Å
• α: 90°
• β: 134.853 ± 0.008°
• γ: 90°
• Cell volume: 3167.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.588
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.3441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No