Information card for entry 4122420

Structure parameters

• Formula: C18 H20 N O3 P S
• Calculated formula: C18 H20 N O3 P S
• SMILES: S(=O)(=O)(N1C[C@H]2[P@@](=O)(C[C@@H]1C2)c1ccccc1)c1ccc(C)cc1
• 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: 6.1018 ± 0.0009 Å
• b: 9.0572 ± 0.0014 Å
• c: 30.82 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0789
• 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