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Information card for entry 1512334
Preview
| Coordinates | 1512334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N O6 S2 |
|---|---|
| Calculated formula | C27 H23 N O6 S2 |
| SMILES | S1(=O)(=O)C([C@@H]([C@H](C1)C(=O)OC)c1ccc(OC)cc1)=C(Oc1sc2c(n1)cccc2)c1ccccc1 |
| Title of publication | An Asymmetric Allylic Alkylation–Smiles Rearrangement–Sulfinate Addition Sequence to Construct Chiral Cyclic Sulfones |
| Authors of publication | Wang, Quan-Gang; Zhou, Qing-Qing; Deng, Jin-Gen; Chen, Ying-Chun |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 18 |
| Pages of publication | 4786 |
| a | 10.029 ± 0.002 Å |
| b | 10.377 ± 0.002 Å |
| c | 12.246 ± 0.003 Å |
| α | 90° |
| β | 104.183 ± 0.002° |
| γ | 90° |
| Cell volume | 1235.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| 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 |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512334.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. |
1512334.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. |
1512334.cif |
| 89108 | 2013-10-09 | cif/ Adding structures of 1512334 via cif-deposit CGI script. |
1512334.cif |
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Users of the data should acknowledge the original authors of the
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