Information card for entry 7107872

Structure parameters

• Formula: C17 H12 I N O3
• Calculated formula: C17 H12 I N O3
• SMILES: IC1=C([C@@]23N(C1=O)CC(=O)[C@H]3CC(=O)C=C2)c1ccccc1
• Title of publication: Desymmetrization of cyclohexadienones viaD-camphor-derived triazolium salt catalyzed intramolecular Stetter reaction
• Authors of publication: Min-Qiang Jia; Shu-Li You
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6363
• a: 9.5004 ± 0.0005 Å
• b: 14.8567 ± 0.0007 Å
• c: 21.8984 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3090.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No