Information card for entry 4113770

Structure parameters

• Formula: C14 H15 I O2
• Calculated formula: C14 H15 I O2
• SMILES: IC1=C(C(=O)[C@@H]2[C@](C1=O)([C@@H]1C=C[C@H]2CC1)C)C
• Title of publication: Triflimide Activation of a Chiral Oxazaborolidine Leads to a More General Catalytic System for Enantioselective Diels-Alder Addition
• Authors of publication: Do Hyun Ryu; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6388 - 6390
• a: 8.293 ± 0.002 Å
• b: 8.293 ± 0.002 Å
• c: 39.167 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.7 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No