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Information card for entry 2228051
Preview
| Coordinates | 2228051.cif |
|---|---|
| Structure factors | 2228051.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>E</i>)-6-Methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one <i>O</i>-(<i>p</i>-tolylsulfonyl)oxime |
|---|---|
| Formula | C18 H19 N O4 S |
| Calculated formula | C18 H19 N O4 S |
| SMILES | COc1ccc2c(c1)CCC/C2=N\OS(=O)(=O)c1ccc(cc1)C |
| Title of publication | (1<i>E</i>)-6-Methoxy-3,4-dihydronaphthalen-1(2<i>H</i>)-one <i>O</i>-(<i>p</i>-tolylsulfonyl)oxime |
| Authors of publication | Han, Rong-Bi; Zhang, Bo; Piao, Feng-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2775 |
| a | 13.478 ± 0.005 Å |
| b | 9.255 ± 0.005 Å |
| c | 17.707 ± 0.008 Å |
| α | 90° |
| β | 128.22 ± 0.03° |
| γ | 90° |
| Cell volume | 1735.3 ± 1.6 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228051.cif 2228051.hkl |
| 181201 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/80. |
2228051.cif 2228051.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228051.cif 2228051.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228051.cif 2228051.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. | 2228051.cif 2228051.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228051.cif 2228051.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228051.cif 2228051.hkl |
| 5088 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228051 via cif-deposit CGI script. |
2228051.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.