Information card for entry 4035410

Structure parameters

• Formula: C20 H24 N2 O5
• Calculated formula: C20 H24 N2 O5
• SMILES: O=C1N([C@@H](c2cc(OC)c(OC)cc2)[C@@H](n2c1ccc2)C(=O)O)CCCC.O=C1N([C@H](c2cc(OC)c(OC)cc2)[C@H](n2c1ccc2)C(=O)O)CCCC
• 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: 11.6882 ± 0.0003 Å
• b: 10.5838 ± 0.0003 Å
• c: 30.9945 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3834.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No