Information card for entry 4035408

Structure parameters

• Formula: C22 H20 N2 O5
• Calculated formula: C22 H20 N2 O5
• SMILES: OC(=O)[C@H]1n2c(C(=O)N([C@H]1c1ccc(OC)cc1)c1ccc(OC)cc1)ccc2.OC(=O)[C@@H]1n2c(C(=O)N([C@@H]1c1ccc(OC)cc1)c1ccc(OC)cc1)ccc2
• Title of publication: Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction.
• Authors of publication: Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12722 - 12733
• a: 12.6608 ± 0.0006 Å
• b: 10.8233 ± 0.0005 Å
• c: 27.9283 ± 0.0011 Å
• α: 90°
• β: 94.769 ± 0.004°
• γ: 90°
• Cell volume: 3813.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No