Information card for entry 7159195

Structure parameters

• Formula: C27 H19 N3 O5
• Calculated formula: C27 H19 N3 O5
• SMILES: O=C1N(C(=O)C=C1c1c(n2ncc3c(c2=O)cccc3)cccc1)c1ccc(cc1)C(=O)OCC
• Title of publication: Ruthenium(II)-catalyzed oxidative dehydrogenation and hydroarylation of maleimides with phthalazinones - insights into additive-controlled product selectivity.
• Authors of publication: Ramkumar, Alagumalai; Sreedharan, Ramdas; Rajeshwaran, Purushothaman; Gandhi, Thirumanavelan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2695 - 2699
• a: 13.934 ± 0.004 Å
• b: 7.1249 ± 0.0019 Å
• c: 23.124 ± 0.006 Å
• α: 90°
• β: 102.776 ± 0.008°
• γ: 90°
• Cell volume: 2238.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0549
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No