Information card for entry 1503442

Structure parameters

• Formula: C16 H23 N O2
• Calculated formula: C16 H23 N O2
• SMILES: [C@H]([C@](C[C@H](C(C)(C)C)O)(C#N)C)(c1ccccc1)O.[C@@H]([C@@](C[C@@H](C(C)(C)C)O)(C#N)C)(c1ccccc1)O
• 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: 6.1272 ± 0.0003 Å
• b: 11.7615 ± 0.0006 Å
• c: 21.1408 ± 0.0012 Å
• α: 90°
• β: 90.364 ± 0.004°
• γ: 90°
• Cell volume: 1523.48 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No