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Information card for entry 4032149
Preview
| Coordinates | 4032149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N O4 S |
|---|---|
| Calculated formula | C6 H9 N O4 S |
| SMILES | S(=O)(=O)(OC)[O-].[nH+]1ccccc1 |
| Title of publication | Oxidation of Aromatic Aldehydes to Esters: A Sulfate Radical Redox System. |
| Authors of publication | Guo, Ya-Fei; Mahmood, Sajid; Xu, Bao-Hua; Yao, Xiao-Qian; He, Hong-Yan; Zhang, Suo-Jiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 3 |
| Pages of publication | 1591 - 1599 |
| a | 8.226 ± 0.002 Å |
| b | 14.044 ± 0.004 Å |
| c | 7.005 ± 0.002 Å |
| α | 90° |
| β | 94.085 ± 0.004° |
| γ | 90° |
| Cell volume | 807.2 ± 0.4 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
4032149.cif |
| 193594 | 2017-03-04 | cif/ Updating files of 4032147, 4032148, 4032149 Original log message: Adding full bibliography for 4032147--4032149.cif. |
4032149.cif |
| 190843 | 2017-01-24 | cif/ Adding structures of 4032147, 4032148, 4032149 via cif-deposit CGI script. |
4032149.cif |
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Users of the data should acknowledge the original authors of the
structural data.