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Information card for entry 7216783
Preview
| Coordinates | 7216783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H19 N O4 S |
|---|---|
| Calculated formula | C20 H19 N O4 S |
| SMILES | S([C@H](CC(=O)N1CCOC1=O)c1ccccc1)CC(=O)c1ccccc1 |
| Title of publication | Catalytic asymmetric conjugate addition of various α-mercaptoketones to α,β-unsaturated N-acylated oxazolidin-2-ones with bifunctional organocatalyst |
| Authors of publication | Zhao, Bo-Liang; Du, Da-Ming |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 52 |
| Pages of publication | 27346 |
| a | 5.5171 ± 0.0015 Å |
| b | 8.125 ± 0.002 Å |
| c | 10.508 ± 0.003 Å |
| α | 99.439 ± 0.003° |
| β | 104.41 ± 0.004° |
| γ | 94.54 ± 0.003° |
| Cell volume | 446.5 ± 0.2 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| 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 |
|---|---|---|---|
| 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. |
7216783.cif |
| 180498 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67. |
7216783.cif |
| 118172 | 2014-06-26 | cif/ Adding structures of 7216783 via cif-deposit CGI script. |
7216783.cif |
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Users of the data should acknowledge the original authors of the
structural data.