Information card for entry 4122421

Structure parameters

• Formula: C20 H21 N O4 S
• Calculated formula: C20 H21 N O4 S
• SMILES: S(=O)(=O)(N1CC=C([C@@H]1c1ccccc1)C(=O)OCC)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: 6.4382 ± 0.0012 Å
• b: 13.849 ± 0.003 Å
• c: 21.164 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1887 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No