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Information card for entry 2236710
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| Coordinates | 2236710.cif |
|---|---|
| Structure factors | 2236710.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Dihydropyrimidin-2(1H)-thione |
|---|---|
| Chemical name | 1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin- 5-yl]ethanone |
| Formula | C13 H13 F N2 O S |
| Calculated formula | C13 H13 F N2 O S |
| SMILES | S=C1NC(=C(C(N1)c1ccc(F)cc1)C(=O)C)C |
| Title of publication | 1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone |
| Authors of publication | Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Butcher, R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2625 |
| a | 7.1775 ± 0.0011 Å |
| b | 8.1099 ± 0.0013 Å |
| c | 12.49 ± 0.002 Å |
| α | 103.529 ± 0.015° |
| β | 91.933 ± 0.014° |
| γ | 106.971 ± 0.014° |
| Cell volume | 672 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.2198 |
| Weighted residual factors for all reflections included in the refinement | 0.2327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2236710.cif 2236710.hkl |
| 181289 | 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 2/23/67. |
2236710.cif 2236710.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. |
2236710.cif 2236710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236710.cif 2236710.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. | 2236710.cif 2236710.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. |
2236710.cif 2236710.hkl |
| 70310 | 2012-12-21 | cif/ Adding structures of 2236710 via cif-deposit CGI script. |
2236710.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.