Information card for entry 4107732

Structure parameters

• Formula: C28 H30 N O6 P
• Calculated formula: C28 H30 N O6 P
• SMILES: P(=O)(c1ccccc1)(N1[C@H](c2cc(OC)c(OC)c(OC)c2)C(=CC1)C(=O)OCC)c1ccccc1
• Title of publication: Cooperative, Highly Enantioselective Phosphinothiourea Catalysis of Imine-Allene [3 + 2] Cycloadditions
• Authors of publication: Yuan-Qing Fang; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5660 - 5661
• a: 10.251 ± 0.003 Å
• b: 9.229 ± 0.002 Å
• c: 14.677 ± 0.004 Å
• α: 90°
• β: 110.152 ± 0.004°
• γ: 90°
• Cell volume: 1303.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No