Information card for entry 7213168

Structure parameters

• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: O(/N=C/c1cc2c(cc1)cccc2)C(CCC)c1ccccc1
• 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: 18.514 ± 0.002 Å
• b: 7.606 ± 0.002 Å
• c: 12.166 ± 0.001 Å
• α: 90°
• β: 105.58 ± 0.01°
• γ: 90°
• Cell volume: 1650.2 ± 0.5 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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: 0.0465
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0352
• Goodness-of-fit parameter for all reflections: 4.502
• Goodness-of-fit parameter for all reflections included in the refinement: 4.502
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No