Information card for entry 7062384

Structure parameters

• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@H](N=C2c1ccccc1)c1ccccc1)C.O=C1N(C(=O)[C@H]2[C@@H]1[C@@H](N=C2c1ccccc1)c1ccccc1)C
• Title of publication: Visible light-promoted synthesis of 4,6a-dihydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-diones via [3+2] cycloaddition reaction of 2H-azirines with maleimides
• Authors of publication: Guo, Hao; Wang, Huahao; Zhao, Hongyi; Zhang, Dongfeng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 5634 - 5638
• a: 17.6247 ± 0.0004 Å
• b: 7.6878 ± 0.0002 Å
• c: 22.1932 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.07 ± 0.13 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.0438
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No