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Information card for entry 4027723
Preview
| Coordinates | 4027723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H31 N O4 |
|---|---|
| Calculated formula | C28 H31 N O4 |
| SMILES | O(C(C)(C)C)C(=O)Cn1c(c(C(=O)OCC)c(c1c1ccccc1)c1ccccc1)/C=C/C |
| 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 | 19.473 ± 0.003 Å |
| b | 33.144 ± 0.004 Å |
| c | 7.8337 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5056 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
4027723.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027723.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. |
4027723.cif |
| 81809 | 2013-04-17 | cif/ Adding structures of 4027723 via cif-deposit CGI script. |
4027723.cif |
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Users of the data should acknowledge the original authors of the
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