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Information card for entry 2236952
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| Coordinates | 2236952.cif |
|---|---|
| Structure factors | 2236952.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-Methoxy-4-methyl-6-phenyltetrahydropyrimidine-2(1<i>H</i>)-thione |
|---|---|
| Chemical name | 4-Methoxy-4-methyl-6-phenyl-1,3-diazinane-2-thione |
| Formula | C12 H16 N2 O S |
| Calculated formula | C12 H16 N2 O S |
| SMILES | S=C1N[C@@](OC)(C[C@@H](N1)c1ccccc1)C.S=C1N[C@](OC)(C[C@H](N1)c1ccccc1)C |
| Title of publication | 4-Methoxy-4-methyl-6-phenyl-1,3-diazinane-2-thione |
| Authors of publication | Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3271 |
| a | 10.1894 ± 0.0003 Å |
| b | 14.6889 ± 0.0004 Å |
| c | 9.2026 ± 0.0002 Å |
| α | 90° |
| β | 111.719 ± 0.001° |
| γ | 90° |
| Cell volume | 1279.58 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236952.cif 2236952.hkl |
| 181291 | 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 2/23/69. |
2236952.cif 2236952.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. |
2236952.cif 2236952.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236952.cif 2236952.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. | 2236952.cif 2236952.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. |
2236952.cif 2236952.hkl |
| 71216 | 2013-01-18 | cif/ Adding structures of 2236952 via cif-deposit CGI script. |
2236952.cif |
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Users of the data should acknowledge the original authors of the
structural data.