Information card for entry 4122424

Structure parameters

• Formula: C22 H22 N O3 P S
• Calculated formula: C22 H22 N O3 P S
• SMILES: S(=O)(=O)(N1[C@@H]2C[P@@](=O)([C@H](C1)C2)c1cccc2c1cccc2)c1ccc(cc1)C
• Title of publication: Hydroxyproline-Derived Pseudoenantiomeric [2.2.1] Bicyclic Phosphines: Asymmetric Synthesis of (+)- and (-)-Pyrrolines.
• Authors of publication: Henry, Christopher E.; Xu, Qihai; Fan, Yi Chiao; Martin, Tioga J.; Belding, Lee; Dudding, Travis; Kwon, Ohyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11890
• a: 12.406 ± 0.003 Å
• b: 10.684 ± 0.003 Å
• c: 14.798 ± 0.004 Å
• α: 90°
• β: 96.189 ± 0.003°
• γ: 90°
• Cell volume: 1950 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No