Information card for entry 7213169

Structure parameters

• Formula: C14 H16 N2 O S
• Calculated formula: C14 H16 N2 O S
• SMILES: s1c(ncc1)/C=N/O[C@H](c1ccccc1)CCC
• Title of publication: Chiral oxime ethers in asymmetric synthesis. Part 4. Asymmetric synthesis of N-protected amines and β-amino acids by the addition of organometallic reagents to ROPHy/SOPHy-derived aldoximes
• Authors of publication: Hunt, James C. A.; Lloyd, Cephas; Moody, Christopher J.; Slawin, Alexandra M. Z.; Takle, Andrew K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 3443
• a: 9.087 ± 0.003 Å
• b: 7.841 ± 0.004 Å
• c: 10.648 ± 0.003 Å
• α: 90°
• β: 111.95 ± 0.02°
• γ: 90°
• Cell volume: 703.7 ± 0.5 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0254
• Weighted residual factors for all reflections included in the refinement: 0.0254
• Goodness-of-fit parameter for all reflections: 2.836
• Goodness-of-fit parameter for all reflections included in the refinement: 2.836
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No