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Information card for entry 1507865
Preview
| Coordinates | 1507865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 Br N O |
|---|---|
| Calculated formula | C25 H20 Br N O |
| SMILES | Brc1ccc(cc1)[C@H]1C(=O)CC[C@@H]2c3c(cccc3)[C@H]1N=C2c1ccccc1.Brc1ccc(cc1)[C@@H]1C(=O)CC[C@H]2c3c(cccc3)[C@@H]1N=C2c1ccccc1 |
| Title of publication | A silver(I)-catalyzed tandem reaction of 2-alkynylbenzaldoxime with alkylidenecyclopropane. |
| Authors of publication | Xiao, Qian; Ye, Shengqing; Wu, Jie |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3430 - 3433 |
| a | 14.013 ± 0.011 Å |
| b | 9.655 ± 0.008 Å |
| c | 15.244 ± 0.012 Å |
| α | 90° |
| β | 110.757 ± 0.01° |
| γ | 90° |
| Cell volume | 1929 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1034 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507865.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. |
1507865.cif |
| 113478 | 2014-05-13 | cif/ Updating files of 1507865 Original log message: Adding full bibliography for 1507865.cif. |
1507865.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507865.cif |
| 62351 | 2012-07-07 | cif/ Adding structures of 1507865 via cif-deposit CGI script. |
1507865.cif |
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Users of the data should acknowledge the original authors of the
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