Information card for entry 4034737

Structure parameters

• Formula: C33 H24 Cl2 N2 O5
• Calculated formula: C33 H24 Cl2 N2 O5
• SMILES: Clc1ccc([C@@H]2[C@@H](c3ccc(Cl)cc3)[C@]3(N=C(OC3=O)c3ccccc3)[C@@]2(NC(=O)c2ccccc2)C(=O)OC)cc1.Clc1ccc([C@H]2[C@H](c3ccc(Cl)cc3)[C@@]3(N=C(OC3=O)c3ccccc3)[C@]2(NC(=O)c2ccccc2)C(=O)OC)cc1
• Title of publication: Stereoselective Intermolecular [2 + 2] Cycloadditions of Erlenmeyer-Plöchl Azlactones Using Visible Light Photoredox Catalysis.
• Authors of publication: Marra, Isabellar F. S.; de Almeida, Angelina M.; Silva, Larissa P.; de Castro, Pedro P.; Corrêa, Charlane C; Amarante, Giovanni Wilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15144 - 15154
• a: 25.0644 ± 0.0008 Å
• b: 18.8372 ± 0.0007 Å
• c: 13.6807 ± 0.0005 Å
• α: 90°
• β: 100.82 ± 0.004°
• γ: 90°
• Cell volume: 6344.4 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No