Information card for entry 4027722

Structure parameters

• Formula: C22 H27 N O5
• Calculated formula: C22 H27 N O5
• SMILES: C1(=O)N(C(=C(C21CCCC2)C(=O)OC)C)[C@@H](C(=O)OCC)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: 9.623 ± 0.009 Å
• b: 21.48 ± 0.02 Å
• c: 10.161 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2100 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No