Information card for entry 4129579

Structure parameters

• Formula: C22 H23 N3 O7
• Calculated formula: C22 H23 N3 O7
• SMILES: C[C@H]1C=C[C@@H](NC(=O)OCc2ccc(cc2)N(=O)=O)N(c2ccc(cc2)C(=O)OCC)O1
• Title of publication: Regio-, Diastereo-, and Enantioselective Nitroso-Diels-Alder Reaction of 1,3-Diene-1-carbamates Catalyzed by Chiral Phosphoric Acids.
• Authors of publication: Pous, Jonathan; Courant, Thibaut; Bernadat, Guillaume; Iorga, Bogdan I.; Blanchard, Florent; Masson, Géraldine
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11950 - 11953
• a: 8.0242 ± 0.0006 Å
• b: 15.8775 ± 0.0011 Å
• c: 17.8568 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2275 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1163
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No