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Information card for entry 1505963
Preview
| Coordinates | 1505963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H14 O2 S |
|---|---|
| Calculated formula | C17 H14 O2 S |
| SMILES | c1ccccc1C(=O)C(=C\C(=O)c1ccccc1)\SC |
| 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 | 8.856 ± 0.005 Å |
| b | 19.688 ± 0.012 Å |
| c | 9.065 ± 0.005 Å |
| α | 90° |
| β | 98.531 ± 0.009° |
| γ | 90° |
| Cell volume | 1563.1 ± 1.6 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 | 0.0827 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1505963.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. |
1505963.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505963.cif |
| 47887 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505963 via cif-deposit CGI script. |
1505963.cif |
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Users of the data should acknowledge the original authors of the
structural data.