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Information card for entry 2230217
Preview
| Coordinates | 2230217.cif |
|---|---|
| Structure factors | 2230217.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate |
|---|---|
| Formula | C13 H13 N O4 S |
| Calculated formula | C13 H13 N O4 S |
| SMILES | S(=O)(=O)(C)[C@H]1[C@@](C#N)(C(=O)OC)[C@@H]1c1ccccc1.S(=O)(=O)(C)[C@@H]1[C@](C#N)(C(=O)OC)[C@H]1c1ccccc1 |
| Title of publication | Methyl <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate |
| Authors of publication | Vasin, Victor A.; Bolusheva, Irina Yu.; Neverov, Vyacheslav A.; Somov, Nikolai V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1504 |
| a | 10.7323 ± 0.0004 Å |
| b | 20.079 ± 0.0006 Å |
| c | 6.2663 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1350.35 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| 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. |
2230217.cif 2230217.hkl |
| 181224 | 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 2/23/02. |
2230217.cif 2230217.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. |
2230217.cif 2230217.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230217.cif 2230217.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. | 2230217.cif 2230217.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230217.cif 2230217.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230217.cif 2230217.hkl |
| 22185 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230217 via cif-deposit CGI script. |
2230217.cif |
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Users of the data should acknowledge the original authors of the
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