Information card for entry 4027776

Structure parameters

• Formula: C19 H16 I N O3
• Calculated formula: C19 H16 I N O3
• SMILES: IC1=C([C@@]23N(C1=O)CC(=O)[C@@H]2[C@H](C(=O)C(=C3)C)C)c1ccccc1
• Title of publication: Diastereoselective and Enantioselective Desymmetrization of α-Substituted Cyclohexadienones via Intramolecular Stetter Reaction
• Authors of publication: Min-Qiang Jia; Chuan Liu; Shu-Li You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10996 - 11001
• a: 7.2395 ± 0.0006 Å
• b: 11.7179 ± 0.001 Å
• c: 10.5844 ± 0.0009 Å
• α: 90°
• β: 105.319 ± 0.002°
• γ: 90°
• Cell volume: 865.99 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No