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Information card for entry 1547920
Preview
| Coordinates | 1547920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 68869-182 |
|---|---|
| Chemical name | gene945 |
| Formula | C20 H17 Cl S |
| Calculated formula | C20 H17 Cl S |
| SMILES | C(=C(CC)\c1ccsc1)(c1ccccc1)\c1ccc(cc1)Cl |
| Title of publication | Synthesis of Highly Stereodefined Tetrasubstituted Acyclic All-Carbon Olefins via a Syn-Elimination Approach. |
| Authors of publication | Lim, Ngiap-Kie; Weiss, Patrick; Li, Beryl X.; McCulley, Christina H.; Hare, Stephanie R.; Bensema, Bronwyn L.; Palazzo, Teresa A.; Tantillo, Dean J.; Zhang, Haiming; Gosselin, Francis |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6212 - 6215 |
| a | 8.5228 ± 0.0003 Å |
| b | 12.1509 ± 0.0004 Å |
| c | 17.005 ± 0.0006 Å |
| α | 72.107 ± 0.001° |
| β | 89.784 ± 0.001° |
| γ | 82.281 ± 0.001° |
| Cell volume | 1659.36 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547920.cif |
| 204891 | 2018-01-06 | cif/ Updating files of 1547906, 1547907, 1547908, 1547909, 1547910, 1547911, 1547912, 1547913, 1547914, 1547915, 1547916, 1547917, 1547918, 1547919, 1547920, 1547921, 1547922, 1547923, 1547924, 1547925, 1547926, 1547927, 1547928, 1547929, 1547930, 1547931, 1547932, 1547933, 1547934, 1547935, 1547936, 1547937, 1547938, 1547939, 1547940, 1547941 Original log message: Adding full bibliography for 1547906--1547941.cif. |
1547920.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
1547920.cif |
| 202966 | 2017-11-09 | cif/ Adding structures of 1547920 via cif-deposit CGI script. |
1547920.cif |
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Users of the data should acknowledge the original authors of the
structural data.