Information card for entry 4113769

Structure parameters

• Formula: C12 H13 I O3
• Calculated formula: C12 H13 I O3
• SMILES: IC1=C(C(=O)[C@@H]2[C@](C1=O)(CC(=O)CC2)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: 9.2413 ± 0.0011 Å
• b: 6.7008 ± 0.0008 Å
• c: 19.746 ± 0.002 Å
• α: 90°
• β: 100.454 ± 0.002°
• γ: 90°
• Cell volume: 1202.5 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No