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Information card for entry 1504634
Preview
| Coordinates | 1504634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H21 Cl O S |
|---|---|
| Calculated formula | C29 H21 Cl O S |
| SMILES | Cl[C@@]12[C@@]3(O[C@](c4c3cccc4)(c3ccccc3)[C@@H]1[C@H]2Sc1ccccc1)c1ccccc1.Cl[C@]12[C@]3(O[C@@](c4c3cccc4)(c3ccccc3)[C@H]1[C@@H]2Sc1ccccc1)c1ccccc1 |
| Title of publication | The general synthesis and trapping of 3-substituted 1-chlorocyclopropenes. |
| Authors of publication | Lee, Gon-Ann; Chen, Ko Chou |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 1843 - 1845 |
| a | 7.8384 ± 0.0001 Å |
| b | 21.6104 ± 0.0004 Å |
| c | 13.894 ± 0.0003 Å |
| α | 90° |
| β | 105.064 ± 0.001° |
| γ | 90° |
| Cell volume | 2272.64 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
1504634.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. |
1504634.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504634.cif |
| 42239 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504634 via cif-deposit CGI script. |
1504634.cif |
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Users of the data should acknowledge the original authors of the
structural data.