Information card for entry 7158009

Structure parameters

• Formula: C32 H27 N O3
• Calculated formula: C32 H27 N O3
• SMILES: O=C1N(C(=C[C@H](c2ccccc2)[C@H]1c1c(C(=O)OC)cccc1)c1ccccc1)Cc1ccccc1.O=C1N(C(=C[C@@H](c2ccccc2)[C@@H]1c1c(C(=O)OC)cccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Unexpected formal [4 + 2]-cycloaddition of chalcone imines and homophthalic anhydrides: preparation of dihydropyridin-2(1<i>H</i>)-ones.
• Authors of publication: Guranova, Natalia; Golubev, Pavel; Bakulina, Olga; Dar'in, Dmitry; Kantin, Grigory; Krasavin, Mikhail
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3829 - 3833
• a: 10.602 ± 0.0003 Å
• b: 11.2205 ± 0.0003 Å
• c: 13.0016 ± 0.0002 Å
• α: 95.41 ± 0.002°
• β: 112.439 ± 0.002°
• γ: 115.598 ± 0.003°
• Cell volume: 1225.34 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No