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Information card for entry 2229251
Preview
| Coordinates | 2229251.cif |
|---|---|
| Structure factors | 2229251.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Cyclohexylmethyl-5-ethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin- 4(3<i>H</i>)-one |
|---|---|
| Formula | C21 H26 N2 O2 S |
| Calculated formula | C21 H26 N2 O2 S |
| SMILES | c1ccccc1C(=O)CSc1[nH]c(=O)c(c(CC2CCCCC2)n1)CC |
| Title of publication | 6-Cyclohexylmethyl-5-ethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3<i>H</i>)-one |
| Authors of publication | Yan, Wan-Lu; Guo, Qiong; Li, Cong; Ji, Xiao-Ying; He, Yan-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o534 |
| a | 7.516 ± 0.005 Å |
| b | 10.96 ± 0.005 Å |
| c | 12.49 ± 0.005 Å |
| α | 84.082 ± 0.005° |
| β | 78.925 ± 0.005° |
| γ | 80.267 ± 0.005° |
| Cell volume | 992.5 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229251.cif 2229251.hkl |
| 181213 | 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 2/22/92. |
2229251.cif 2229251.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. |
2229251.cif 2229251.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229251.cif 2229251.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. | 2229251.cif 2229251.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229251.cif 2229251.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229251.cif 2229251.hkl |
| 12342 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229251 via cif-deposit CGI script. |
2229251.cif |
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Users of the data should acknowledge the original authors of the
structural data.