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Information card for entry 7108916
Preview
| Coordinates | 7108916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 O2 S |
|---|---|
| Calculated formula | C20 H20 O2 S |
| SMILES | S(C1=C(c2ccc(OC)cc2)C(=O)CC1c1ccccc1)CC |
| Title of publication | Regio- and stereoselective synthesis of 2-cyclopentenones via a hydrogenolysis-terminated Heck cyclization of β-alkylthio dienones. |
| Authors of publication | Liu, Bangyu; Zheng, Gang; Liu, Xiaocui; Xu, Cong; Liu, Jingxin; Wang, Mang |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 22 |
| Pages of publication | 2201 - 2203 |
| a | 19.0155 ± 0.0008 Å |
| b | 8.21 ± 0.0003 Å |
| c | 11.645 ± 0.0005 Å |
| α | 90° |
| β | 107.291 ± 0.004° |
| γ | 90° |
| Cell volume | 1735.83 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108916.cif |
| 209795 | 2018-08-16 | cif/7/ Updating bibliography in entries 7108916, 7112308. Marking entry 7112308 as a duplicate of entry 7108916. |
7108916.cif |
| 180193 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/89. |
7108916.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108916.cif |
| 74192 | 2013-02-22 | cif/ Adding structures of 7108916 via cif-deposit CGI script. |
7108916.cif |
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Users of the data should acknowledge the original authors of the
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