Information card for entry 1555935

Structure parameters

• Formula: C20 H17 N O4
• Calculated formula: C20 H17 N O4
• SMILES: [nH]1c(c(C(=O)OC)c(c1c1ccccc1)C(=O)OC)c1ccccc1
• Title of publication: Synthesis of Polycarbonyl Pyrroles via K₂S₂O₈-Mediated Oxidative Cyclization of Enamines.
• Authors of publication: Gao, Peng; Wang, Juan; Bai, Zi-Jing; Shen, Li; Yan, Yun-Yun; Yang, De-Suo; Fan, Ming-Jin; Guan, Zheng-Hui
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6074 - 6077
• a: 13.9835 ± 0.0019 Å
• b: 9.8343 ± 0.0013 Å
• c: 13.1233 ± 0.0017 Å
• α: 90°
• β: 100.67 ± 0.002°
• γ: 90°
• Cell volume: 1773.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No