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Information card for entry 2018850
Preview
| Coordinates | 2018850.cif |
|---|---|
| Structure factors | 2018850.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (3<i>Z</i>)-4-(5-Ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one |
|---|---|
| Formula | C13 H17 N O4 S |
| Calculated formula | C13 H17 N O4 S |
| SMILES | CC(=O)/C=C(\Nc1c(ccc(c1)S(=O)(=O)CC)O)C |
| Title of publication | An X-ray crystallographic and density functional theory study of (3<i>Z</i>)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one and (3<i>Z</i>)-4-(5-<i>tert</i>-butyl-2-hydroxyanilino)pent-3-en-2-one |
| Authors of publication | Akerman, Kate J.; Munro, Orde Q. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 258 - 262 |
| a | 6.2335 ± 0.0006 Å |
| b | 8.9651 ± 0.0008 Å |
| c | 24.747 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1383 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018850.cif 2018850.hkl |
| 180857 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018850.cif 2018850.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018850.cif 2018850.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018850.cif 2018850.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018850.cif 2018850.hkl |
| 78891 | 2013-04-02 | cif/ Adding structures of 2018850, 2018851 via cif-deposit CGI script. |
2018850.cif |
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Users of the data should acknowledge the original authors of the
structural data.