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Information card for entry 2236861
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| Coordinates | 2236861.cif |
|---|---|
| Structure factors | 2236861.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate |
|---|---|
| Formula | C7 H11 N3 O2 S |
| Calculated formula | C7 H11 N3 O2 S |
| SMILES | S=C1NN=C(N1CC(=O)OCC)C |
| Title of publication | Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate |
| Authors of publication | Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Fruziński, Andrzej; Olender, Ewa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3264 - o3265 |
| a | 6.4438 ± 0.0019 Å |
| b | 15.2328 ± 0.0015 Å |
| c | 9.9672 ± 0.0008 Å |
| α | 90° |
| β | 98.416 ± 0.019° |
| γ | 90° |
| Cell volume | 967.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1413 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236861.cif 2236861.hkl |
| 181290 | 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 2/23/68. |
2236861.cif 2236861.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. |
2236861.cif 2236861.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236861.cif 2236861.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. | 2236861.cif 2236861.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236861.cif 2236861.hkl |
| 71118 | 2013-01-18 | cif/ Adding structures of 2236861 via cif-deposit CGI script. |
2236861.cif |
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Users of the data should acknowledge the original authors of the
structural data.