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Information card for entry 2234522
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| Coordinates | 2234522.cif |
|---|---|
| Structure factors | 2234522.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(2-Methoxyethyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine- 5-carbonitrile |
|---|---|
| Formula | C12 H17 N3 O2 S |
| Calculated formula | C12 H17 N3 O2 S |
| SMILES | c1([nH]c(=O)c(c(CC(C)C)n1)C#N)SCCOC |
| Title of publication | 2-[(2-Methoxyethyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile |
| Authors of publication | El-Emam, Ali A.; Demirtaş, Güneş; Dege, Necmi; Al-Deeb, Omar A.; El-Brollosy, Nasser R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1379 |
| a | 5.0379 ± 0.0005 Å |
| b | 10.5453 ± 0.001 Å |
| c | 13.3936 ± 0.0013 Å |
| α | 85.274 ± 0.008° |
| β | 82.17 ± 0.008° |
| γ | 83.034 ± 0.008° |
| Cell volume | 698.14 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2234522.cif 2234522.hkl |
| 181267 | 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 2/23/45. |
2234522.cif 2234522.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. |
2234522.cif 2234522.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234522.cif 2234522.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. | 2234522.cif 2234522.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234522.cif 2234522.hkl |
| 59965 | 2012-06-14 | cif/ Adding structures of 2234522 via cif-deposit CGI script. |
2234522.cif |
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Users of the data should acknowledge the original authors of the
structural data.