Information card for entry 1503444

Structure parameters

• Formula: C16 H23 N O2
• Calculated formula: C16 H23 N O2
• SMILES: c1(ccccc1)[C@@H](O)[C@@](C#N)(C[C@@H](C(C)(C)C)O)C.c1(ccccc1)[C@H](O)[C@](C#N)(C[C@H](C(C)(C)C)O)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: 9.7044 ± 0.0002 Å
• b: 7.0265 ± 0.0002 Å
• c: 23.8043 ± 0.0005 Å
• α: 90°
• β: 93.659 ± 0.001°
• γ: 90°
• Cell volume: 1619.86 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No