Information card for entry 4130753

Structure parameters

• Formula: C27 H28 N2 O7
• Calculated formula: C27 H28 N2 O7
• SMILES: N(=O)(=O)c1cc(C(=O)OC(C(C(c2ccc(OC)cc2)(C)C)(C)C)c2ccccc2)cc(N(=O)=O)c1
• Title of publication: Building Congested Ketone: Substituted Hantzsch Ester and Nitrile as Alkylation Reagents in Photoredox Catalysis.
• Authors of publication: Chen, Wenxin; Liu, Zheng; Tian, Jiaqi; Li, Jin; Ma, Jing; Cheng, Xu; Li, Guigen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 38
• Pages of publication: 12312 - 12315
• a: 9.3355 ± 0.0007 Å
• b: 24.913 ± 0.002 Å
• c: 10.7218 ± 0.0008 Å
• α: 90°
• β: 90.679 ± 0.001°
• γ: 90°
• Cell volume: 2493.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No