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Information card for entry 2235072
Preview
| Coordinates | 2235072.cif |
|---|---|
| Structure factors | 2235072.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Chloro-1-({[(2<i>E</i>)-2-methyl-3-phenylprop-2-en-1-yl]oxy}methyl)- 1,2,3,4-tetrahydroquinazoline-2,4-dione |
|---|---|
| Formula | C19 H17 Cl N2 O3 |
| Calculated formula | C19 H17 Cl N2 O3 |
| SMILES | Clc1ccc2N(C(=O)NC(=O)c2c1)COC/C(=C/c1ccccc1)C |
| Title of publication | 6-Chloro-1-({[(2<i>E</i>)-2-methyl-3-phenylprop-2-en-1-yl]oxy}methyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione |
| Authors of publication | El-Brollosy, Nasser R.; Attia, Mohamed I.; El-Emam, Ali A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1770 - o1771 |
| a | 7.6179 ± 0.0003 Å |
| b | 9.8168 ± 0.0004 Å |
| c | 11.7009 ± 0.0006 Å |
| α | 73.937 ± 0.004° |
| β | 83.651 ± 0.003° |
| γ | 80.942 ± 0.003° |
| Cell volume | 828.31 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
2235072.cif 2235072.hkl |
| 181272 | 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 2/23/50. |
2235072.cif 2235072.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. |
2235072.cif 2235072.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235072.cif 2235072.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. | 2235072.cif 2235072.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235072.cif 2235072.hkl |
| 61720 | 2012-07-05 | cif/ Adding structures of 2235072 via cif-deposit CGI script. |
2235072.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.