Information card for entry 7159783

Structure parameters

• Formula: C26 H20 N2 O6
• Calculated formula: C26 H20 N2 O6
• SMILES: O=C1N(CN2C(=O)c3c(C2=O)cccc3)[C@@H](c2ccc(OC)cc2)[C@@H](c2c1cccc2)C(=O)O.O=C1N(CN2C(=O)c3c(C2=O)cccc3)[C@H](c2ccc(OC)cc2)[C@H](c2c1cccc2)C(=O)O
• Title of publication: Imines with rare α-heteroatom substituted amine components generated in situ via the Staudinger/aza-Wittig tandem reaction and their application in multicomponent reactions
• Authors of publication: Paramonova, Polina; Eliseev, Ilia; Dar'in, Dmitry; Bakulina, Olga
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1733 - 1744
• a: 8.3756 ± 0.0001 Å
• b: 10.9149 ± 0.0002 Å
• c: 23.507 ± 0.0004 Å
• α: 90°
• β: 95.279 ± 0.002°
• γ: 90°
• Cell volume: 2139.87 ± 0.06 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0576
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No