Information card for entry 4028904

Structure parameters

• Formula: C17 H23 N O
• Calculated formula: C17 H23 N O
• SMILES: C1(CCCCC1)([C@](C#N)(C)[C@@H](C)c1ccccc1)O.C1(CCCCC1)([C@@](C#N)(C)[C@H](C)c1ccccc1)O
• 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: 7.4177 ± 0.0003 Å
• b: 10.121 ± 0.0004 Å
• c: 19.643 ± 0.0008 Å
• α: 90°
• β: 96.026 ± 0.002°
• γ: 90°
• Cell volume: 1466.54 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No