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Information card for entry 1507859
Preview
| Coordinates | 1507859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 12085a |
|---|---|
| Formula | C22 H29 N O3 S |
| Calculated formula | C22 H29 N O3 S |
| SMILES | S(=O)(=O)(/N=C\1[C@@]2([C@@H](OC[C@@H]2C1)C1CCCCC1)CC=C)c1ccc(cc1)C.S(=O)(=O)(/N=C\1[C@]2([C@H](OC[C@H]2C1)C1CCCCC1)CC=C)c1ccc(cc1)C |
| Title of publication | An intramolecular [2 + 2] cycloaddition of ketenimines via palladium-catalyzed rearrangements of N-allyl-ynamides. |
| Authors of publication | DeKorver, Kyle A.; Hsung, Richard P.; Song, Wang-Ze; Wang, Xiao-Na; Walton, Mary C. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3214 - 3217 |
| a | 8.6376 ± 0.0016 Å |
| b | 10.4261 ± 0.0019 Å |
| c | 11.464 ± 0.002 Å |
| α | 83.918 ± 0.002° |
| β | 83.558 ± 0.002° |
| γ | 84.077 ± 0.002° |
| Cell volume | 1015.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
1507859.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. |
1507859.cif |
| 113520 | 2014-05-12 | cif/ Updating files of 1507858, 1507859, 1507860 Original log message: Adding full bibliography for 1507858--1507860.cif. |
1507859.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507859.cif |
| 62345 | 2012-07-07 | cif/ Adding structures of 1507859 via cif-deposit CGI script. |
1507859.cif |
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Users of the data should acknowledge the original authors of the
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