Information card for entry 1547841

Structure parameters

• Formula: C23 H24 N2 O5
• Calculated formula: C23 H24 N2 O5
• SMILES: O(c1ccc(c2nc(c(n2c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1)C
• Title of publication: Copper-Catalyzed Aerobic Oxidative [2 + 3] Cyclization/Aromatization Cascade Reaction: Atom-Economical Access to Tetrasubstituted 4,5-Biscarbonyl Imidazoles.
• Authors of publication: Xie, Jialin; Huang, Yuanqiong; Song, Hongjian; Liu, Yuxiu; Wang, Qingmin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6056 - 6059
• a: 10.0991 ± 0.0016 Å
• b: 10.6816 ± 0.0013 Å
• c: 11.0208 ± 0.0011 Å
• α: 61.574 ± 0.008°
• β: 78.04 ± 0.013°
• γ: 87.766 ± 0.014°
• Cell volume: 1020.4 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 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: 0.0619
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No