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Information card for entry 4027720
Preview
| Coordinates | 4027720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027720.cif |
| 178456 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77. |
4027720.cif |
| 81806 | 2013-04-17 | cif/ Adding structures of 4027720 via cif-deposit CGI script. |
4027720.cif |
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Users of the data should acknowledge the original authors of the
structural data.