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Information card for entry 2233685
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| Coordinates | 2233685.cif |
|---|---|
| Structure factors | 2233685.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4- tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
|---|---|
| Formula | C21 H29 N2 O5.5 |
| Calculated formula | C21 H29 N2 O5.5 |
| SMILES | O=C1NC(=O)C(=C(N1COCC1CC1)Cc1cc(OC)c(OC)cc1)CC.OCC |
| Title of publication | 1-[(Cyclopropylmethoxy)methyl]-6-(3,4-dimethoxybenzyl)-5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione ethanol hemisolvate |
| Authors of publication | El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o349 - o350 |
| a | 14.0251 ± 0.0005 Å |
| b | 9.4285 ± 0.0003 Å |
| c | 30.8606 ± 0.0012 Å |
| α | 90° |
| β | 91.58 ± 0.003° |
| γ | 90° |
| Cell volume | 4079.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2233685.cif 2233685.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. |
2233685.cif 2233685.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. |
2233685.cif 2233685.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233685.cif 2233685.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. | 2233685.cif 2233685.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233685.cif 2233685.hkl |
| 38499 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233685 via cif-deposit CGI script. |
2233685.cif |
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Users of the data should acknowledge the original authors of the
structural data.