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Information card for entry 8101802
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| Coordinates | 8101802.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | O-ethyl N-(m-tolyl)thiocarbamate |
|---|---|
| Formula | C10 H13 N O S |
| Calculated formula | C10 H13 N O S |
| SMILES | S=C(OCC)Nc1cc(ccc1)C |
| Title of publication | Crystal structure of o-ethyl N-(m-tolyl)thiocarbamate, SC(OC~2~H~5~) NH(C~6~H~4~CH~3~) |
| Authors of publication | P. Tadbuppa; E. R. T. Tiekink |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 395 - 396 |
| a | 17.975 ± 0.002 Å |
| b | 7.2265 ± 0.0009 Å |
| c | 17.343 ± 0.002 Å |
| α | 90° |
| β | 110.687 ± 0.003° |
| γ | 90° |
| Cell volume | 2107.5 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101802.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101802.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101802.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101802.cif |
| 12541 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101802 via cif-deposit CGI script. |
8101802.cif |
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Users of the data should acknowledge the original authors of the
structural data.