Information card for entry 4027720

Structure parameters

• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• SMILES: n1(c(c(c(c1C)C)C(=O)OC)CC(C(=O)OC)C(=O)C)Cc1ccccc1
• Title of publication: CeCl3.7H2O Catalyzed C-C and C-N Bond-Forming Cascade Cyclization with Subsequent Side-Chain Functionalization and Rearrangement: A Domino Approach to Pentasubstituted Pyrrole Analogues
• Authors of publication: Dipankar Dhara; Krishnanka S. Gayen; Saikat Khamarui; Palash Pandit; Sukla Ghosh; Dilip K. Maiti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10441 - 10449
• a: 9.7999 ± 0.0003 Å
• b: 10.1149 ± 0.0003 Å
• c: 11.2907 ± 0.0004 Å
• α: 90.033 ± 0.002°
• β: 102.509 ± 0.002°
• γ: 113.507 ± 0.002°
• Cell volume: 997.21 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No