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Information card for entry 1545431
Preview
| Coordinates | 1545431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H9.5 F1.5 O2 S |
|---|---|
| Calculated formula | C11 H9.5 F1.5 O2 S |
| SMILES | S1c2ccccc2[C@H](O)[C@@]2([C@@H]1c1ccccc1)CC[C@](SC(F)(F)F)(C2=O)C(=O)OC |
| Title of publication | Enantioselective Squaramide-Catalyzed Trifluoromethylthiolation-Sulfur-Michael/Aldol Cascade Reaction: One-Pot Synthesis of CF3S-Containing Spiro Cyclopentanone-Thiochromanes. |
| Authors of publication | Zhao, Bo-Liang; Du, Da-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 1036 - 1039 |
| a | 9.239 ± 0.003 Å |
| b | 9.369 ± 0.002 Å |
| c | 13.014 ± 0.003 Å |
| α | 69.214 ± 0.006° |
| β | 85.843 ± 0.009° |
| γ | 82.923 ± 0.011° |
| Cell volume | 1044.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1545431.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1545431.cif |
| 193353 | 2017-03-04 | cif/ Adding structures of 1545431 via cif-deposit CGI script. |
1545431.cif |
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Users of the data should acknowledge the original authors of the
structural data.