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Information card for entry 2233683
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| Coordinates | 2233683.cif |
|---|---|
| Structure factors | 2233683.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4- triazine-3,5-dione |
|---|---|
| Formula | C14 H15 N3 O3 |
| Calculated formula | C14 H15 N3 O3 |
| SMILES | O=C1NC(=O)C(=NN1COCC(=C)C)c1ccccc1 |
| Title of publication | 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione |
| Authors of publication | El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o347 |
| a | 4.6162 ± 0.0005 Å |
| b | 11.7896 ± 0.0014 Å |
| c | 12.5769 ± 0.001 Å |
| α | 81.588 ± 0.008° |
| β | 85.836 ± 0.007° |
| γ | 87.245 ± 0.009° |
| Cell volume | 674.84 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.2026 |
| Weighted residual factors for all reflections included in the refinement | 0.2498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
2233683.cif 2233683.hkl |
| 181258 | 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 2/23/36. |
2233683.cif 2233683.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. |
2233683.cif 2233683.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233683.cif 2233683.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. | 2233683.cif 2233683.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233683.cif 2233683.hkl |
| 38497 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233683 via cif-deposit CGI script. |
2233683.cif |
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Users of the data should acknowledge the original authors of the
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