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Information card for entry 1505964
Preview
| Coordinates | 1505964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H14 O2 S |
|---|---|
| Calculated formula | C17 H14 O2 S |
| SMILES | S(C(=C\C(=O)c1ccccc1)\C(=O)c1ccccc1)C |
| Title of publication | Efficient C-C double-bond formation reaction via a new synthetic strategy: a self-sorting tandem reaction. |
| Authors of publication | Yin, Guodong; Zhou, Baohan; Meng, Xianggao; Wu, Anxin; Pan, Yuanjiang |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 2245 - 2248 |
| a | 9.6295 ± 0.0009 Å |
| b | 10.5087 ± 0.001 Å |
| c | 15.1393 ± 0.0014 Å |
| α | 90° |
| β | 105.982 ± 0.002° |
| γ | 90° |
| Cell volume | 1472.8 ± 0.2 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
1505964.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505964.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. |
1505964.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505964.cif |
| 47888 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505964 via cif-deposit CGI script. |
1505964.cif |
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Users of the data should acknowledge the original authors of the
structural data.