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Information card for entry 1502923
Preview
| Coordinates | 1502923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 10025a |
|---|---|
| Formula | C18 H17 N O2 S |
| Calculated formula | C18 H17 N O2 S |
| SMILES | S(=O)(=O)(C(C#N)(CC=C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides. |
| Authors of publication | Dekorver, Kyle A.; Hsung, Richard P.; Lohse, Andrew G.; Zhang, Yu |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 1840 - 1843 |
| a | 8.5547 ± 0.0009 Å |
| b | 10.0913 ± 0.0011 Å |
| c | 11.0298 ± 0.0012 Å |
| α | 62.869 ± 0.001° |
| β | 70.922 ± 0.001° |
| γ | 79.74 ± 0.001° |
| Cell volume | 800.39 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1502923.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. |
1502923.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502923.cif |
| 36874 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502923 via cif-deposit CGI script. |
1502923.cif |
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Users of the data should acknowledge the original authors of the
structural data.