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Information card for entry 1518183
Preview
| Coordinates | 1518183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O3 |
|---|---|
| Calculated formula | C22 H22 Br N O3 |
| SMILES | Brc1cc2[C@H]3N4[C@@H]([C@@H]([C@H]3COc2cc1)C(=O)OCC)c1ccccc1CC4.Brc1cc2[C@@H]3N4[C@H]([C@H]([C@@H]3COc2cc1)C(=O)OCC)c1ccccc1CC4 |
| Title of publication | Intramolecular [3 + 2]-cycloadditions of azomethine ylides derived from secondary amines via redox-neutral C-H functionalization. |
| Authors of publication | Mantelingu, Kempegowda; Lin, Yingfu; Seidel, Daniel |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 5910 - 5913 |
| a | 17.7224 ± 0.0017 Å |
| b | 12.6053 ± 0.0012 Å |
| c | 8.4669 ± 0.0008 Å |
| α | 90° |
| β | 100.641 ± 0.002° |
| γ | 90° |
| Cell volume | 1858.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518183.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518183.cif |
| 131508 | 2015-02-08 | cif/ Updating files of 1518180, 1518181, 1518182, 1518183 Original log message: Adding full bibliography for 1518180--1518183.cif. |
1518183.cif |
| 126223 | 2014-11-04 | cif/ Adding structures of 1518183 via cif-deposit CGI script. |
1518183.cif |
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