Information card for entry 4028909

Structure parameters

• Chemical name: (2R*, 3S*)-2,3-Diphenyl-2-phenylsulfanyl-butyronitrile
• Formula: C19 H22 N S
• Calculated formula: C16.8 H13.2 N0.8 S0.8
• SMILES: c1ccc(cc1)SC(C#N)(c1ccccc1)Cc1ccccc1
• 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: 9.4268 ± 0.0003 Å
• b: 12.7366 ± 0.0004 Å
• c: 15.5699 ± 0.0005 Å
• α: 89.959 ± 0.002°
• β: 90.034 ± 0.002°
• γ: 89.989 ± 0.002°
• Cell volume: 1869.41 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3316
• Residual factor for significantly intense reflections: 0.2055
• Weighted residual factors for significantly intense reflections: 0.5264
• Weighted residual factors for all reflections included in the refinement: 0.5918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No