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Information card for entry 2019550
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| Coordinates | 2019550.cif |
|---|---|
| Structure factors | 2019550.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>S</i>-(2,3,4,6-Tetra-<i>O</i>-acetyl-α-<i>D</i>-glucopyranosyl)-2,3-\ dichlorophenylacetothiohydroxymate |
|---|---|
| Formula | C21 H23 Cl2 N O10 S |
| Calculated formula | C21 H23 Cl2 N O10 S |
| SMILES | O/N=C(c1cccc(c1Cl)Cl)\S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C |
| Title of publication | Preparation and X-ray analysis of potassium (2,3-dichlorophenyl)glucosinolate |
| Authors of publication | Vo, Quan V.; Trenerry, Craige; Rochfort, Simone; White, Jonathan; Hughes, Andrew B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 588 - 594 |
| a | 7.1967 ± 0.0002 Å |
| b | 15.1383 ± 0.0004 Å |
| c | 11.9441 ± 0.0003 Å |
| α | 90° |
| β | 102.786 ± 0.003° |
| γ | 90° |
| Cell volume | 1268.99 ± 0.06 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019550.cif 2019550.hkl |
| 180863 | 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 2/01/95. |
2019550.cif 2019550.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. |
2019550.cif 2019550.hkl |
| 119343 | 2014-07-05 | cif/ Updating files of 2019550, 2019551 Original log message: Adding full bibliography for 2019550--2019551.cif. |
2019550.cif 2019550.hkl |
| 113921 | 2014-05-18 | cif/ hkl/ Adding structures of 2019550, 2019551 via cif-deposit CGI script. |
2019550.cif 2019550.hkl |
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