Information card for entry 4036073

Structure parameters

• Formula: C20 H16 I N O3
• Calculated formula: C20 H16 I N O3
• SMILES: c1(ccc(cc1)C(=O)NC1=CC(=O)[C@](C1=O)(C)Cc1ccccc1)I
• Title of publication: Enantioselective Desymmetrization of Prochiral Cyclopentene-1,3-diones Triggered by Remote C(sp2)-N Bond Formation.
• Authors of publication: Donthoju, Ashok; Magham, Lakshmi Revati; Singh, Neetu; Manjula, Nemali; Chegondi, Rambabu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.8379 ± 0.0005 Å
• b: 14.0015 ± 0.0006 Å
• c: 12.0981 ± 0.0006 Å
• α: 90°
• β: 106.742 ± 0.003°
• γ: 90°
• Cell volume: 1920.24 ± 0.15 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: 0.062
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No