Information card for entry 4035407

Structure parameters

• Formula: C19 H16 N2 O3 S
• Calculated formula: C19 H16 N2 O3 S
• SMILES: s1cc([C@H]2N(c3ccc(C)cc3)C(=O)c3n(ccc3)[C@@H]2C(=O)O)cc1.s1cc([C@@H]2N(c3ccc(C)cc3)C(=O)c3n(ccc3)[C@H]2C(=O)O)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: 7.7036 ± 0.0002 Å
• b: 8.6989 ± 0.0003 Å
• c: 24.457 ± 0.0009 Å
• α: 90°
• β: 94.376 ± 0.003°
• γ: 90°
• Cell volume: 1634.16 ± 0.09 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: 0.0458
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No