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Information card for entry 2227588
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| Coordinates | 2227588.cif |
|---|---|
| Structure factors | 2227588.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Dihydropyrimidin-2(1H)-thione |
|---|---|
| Chemical name | 1-(6-Methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone |
| Formula | C13 H14 N2 O S |
| Calculated formula | C13 H14 N2 O S |
| SMILES | S=C1NC(=C(C(N1)c1ccccc1)C(=O)C)C |
| Title of publication | 1-(6-Methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone |
| Authors of publication | Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Pandiarajan, K.; Butcher, R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2280 |
| a | 7.8849 ± 0.001 Å |
| b | 7.2054 ± 0.0005 Å |
| c | 21.555 ± 0.003 Å |
| α | 90° |
| β | 94.401 ± 0.012° |
| γ | 90° |
| Cell volume | 1221 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.2313 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.218 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227588.cif 2227588.hkl |
| 181196 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227588.cif 2227588.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227588.cif 2227588.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227588.cif 2227588.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. | 2227588.cif 2227588.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227588.cif 2227588.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227588.cif 2227588.hkl |
| 4625 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227588 via cif-deposit CGI script. |
2227588.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.