Information card for entry 4035411

Structure parameters

• Formula: C20 H15 Cl N2 O3
• Calculated formula: C20 H15 Cl N2 O3
• SMILES: Clc1ccc(N2C(=O)c3n([C@@H]([C@@H]2c2ccccc2)C(=O)O)ccc3)cc1.Clc1ccc(N2C(=O)c3n([C@H]([C@H]2c2ccccc2)C(=O)O)ccc3)cc1
• 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: 18.6801 ± 0.0003 Å
• b: 8.6609 ± 0.00013 Å
• c: 10.87942 ± 0.00017 Å
• α: 90°
• β: 105.924 ± 0.0017°
• γ: 90°
• Cell volume: 1692.6 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No