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Information card for entry 2235330
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| Coordinates | 2235330.cif |
|---|---|
| Structure factors | 2235330.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (<i>R</i>)-2-(2-chlorophenyl)-2-(3-nitrophenylsulfonyloxy)acetate |
|---|---|
| Formula | C15 H12 Cl N O7 S |
| Calculated formula | C15 H12 Cl N O7 S |
| SMILES | C(=O)([C@@H](c1c(cccc1)Cl)OS(=O)(=O)c1cc(N(=O)=O)ccc1)OC |
| Title of publication | Methyl (<i>R</i>)-2-(2-chlorophenyl)-2-(3-nitrophenylsulfonyloxy)acetate |
| Authors of publication | Li, Ying-Hua; Xu, Hong-Wu; Zhang, Liu-Xue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1689 |
| a | 7.5791 ± 0.0003 Å |
| b | 11.0242 ± 0.0005 Å |
| c | 19.6736 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1643.8 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235330.cif 2235330.hkl |
| 181275 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/53. |
2235330.cif 2235330.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235330.cif 2235330.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235330.cif 2235330.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235330.cif 2235330.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235330.cif 2235330.hkl |
| 62017 | 2012-07-05 | cif/ Adding structures of 2235330 via cif-deposit CGI script. |
2235330.cif |
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Users of the data should acknowledge the original authors of the
structural data.