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Information card for entry 1545187
Preview
| Coordinates | 1545187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H27 N O4 S2 |
|---|---|
| Calculated formula | C32 H27 N O4 S2 |
| SMILES | S(=O)(=O)(C1=C2C(=C(c3ccccc3)c3c2cccc3)CN(S(=O)(=O)c2ccc(cc2)C)C1)c1ccc(cc1)C |
| Title of publication | Copper-Mediated Nucleophilic Addition/Cascade Cyclization of Aryl Diynes. |
| Authors of publication | Sinclair, Geoffrey S.; Yang, Tianyu; Wang, Sunmeng; Chen, Wei H.; Schipper, Derek J. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 4 |
| Pages of publication | 802 - 805 |
| a | 10.953 ± 0.0002 Å |
| b | 26.2844 ± 0.0006 Å |
| c | 9.7874 ± 0.0002 Å |
| α | 90° |
| β | 105.706 ± 0.0014° |
| γ | 90° |
| Cell volume | 2712.52 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1839 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 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. |
1545187.cif |
| 193645 | 2017-03-04 | cif/ Updating files of 1545187 Original log message: Adding full bibliography for 1545187.cif. |
1545187.cif |
| 191197 | 2017-02-02 | cif/ Adding structures of 1545187 via cif-deposit CGI script. |
1545187.cif |
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Users of the data should acknowledge the original authors of the
structural data.