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Information card for entry 4027721
Preview
| Coordinates | 4027721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C61 H63 N3 O4 |
|---|---|
| Calculated formula | C61 H55 N3 O4 |
| SMILES | c1(c(c2ccccc2)n(c(c1C(=O)OCC)CN(Cc1c(c(c(c2ccccc2)n1c1ccc(cc1)C)c1ccccc1)C(=O)OCC)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1 |
| 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 | 16.6227 ± 0.0016 Å |
| b | 14.4517 ± 0.0014 Å |
| c | 21.3942 ± 0.0019 Å |
| α | 90° |
| β | 106.236 ± 0.005° |
| γ | 90° |
| Cell volume | 4934.5 ± 0.8 Å3 |
| 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.1842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4027721.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. |
4027721.cif |
| 81807 | 2013-04-17 | cif/ Adding structures of 4027721 via cif-deposit CGI script. |
4027721.cif |
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Users of the data should acknowledge the original authors of the
structural data.