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Information card for entry 2232103
Preview
| Coordinates | 2232103.cif |
|---|---|
| Structure factors | 2232103.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methoxy-4-methyl-1-[1-(phenylsulfonyl)propan-2-yl]benzene |
|---|---|
| Formula | C17 H20 O3 S |
| Calculated formula | C17 H20 O3 S |
| SMILES | O(c1c(C(CS(=O)(=O)c2ccccc2)C)ccc(c1)C)C |
| Title of publication | 2-Methoxy-4-methyl-1-[1-(phenylsulfonyl)propan-2-yl]benzene |
| Authors of publication | Shi, Bao-Jun; Ding, Li-Chun; Chen, Gang; Du, Zhen-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2589 |
| a | 9.101 ± 0.001 Å |
| b | 12.2579 ± 0.0014 Å |
| c | 15.9251 ± 0.0017 Å |
| α | 90° |
| β | 118.307 ± 0.001° |
| γ | 90° |
| Cell volume | 1564.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1072 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
2232103.cif 2232103.hkl |
| 181243 | 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 2/23/21. |
2232103.cif 2232103.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. |
2232103.cif 2232103.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232103.cif 2232103.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. | 2232103.cif 2232103.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232103.cif 2232103.hkl |
| 29397 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232103 via cif-deposit CGI script. |
2232103.cif |
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Users of the data should acknowledge the original authors of the
structural data.