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Information card for entry 1517828
Preview
| Coordinates | 1517828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H26 N4 O13 |
|---|---|
| Calculated formula | C33 H26 N4 O13 |
| SMILES | C([C@H](/C=C/[C@H](c1ccccc1)O[C@@H](C)c1ccccc1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O |
| Title of publication | Remote stereocontrol in the synthesis of acyclic 1,4-diols and 1,4-aminoalcohols from 2-sulfinyl dienes. |
| Authors of publication | Fernández de la Pradilla, Roberto; Velado, Marina; Colomer, Ignacio; Simal, Carmen; Viso, Alma; Gornitzka, Heinz; Hemmert, Catherine |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 5200 - 5203 |
| a | 31.994 ± 0.004 Å |
| b | 6.1028 ± 0.0007 Å |
| c | 16.831 ± 0.002 Å |
| α | 90° |
| β | 98.394 ± 0.006° |
| γ | 90° |
| Cell volume | 3251.1 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1447 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| 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. |
1517828.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. |
1517828.cif |
| 124904 | 2014-10-06 | cif/ Updating files of 1517828 Original log message: Adding full bibliography for 1517828.cif. |
1517828.cif |
| 124223 | 2014-09-25 | cif/ Adding structures of 1517828 via cif-deposit CGI script. |
1517828.cif |
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Users of the data should acknowledge the original authors of the
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