Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235071
Preview
| Coordinates | 2235071.cif |
|---|---|
| Structure factors | 2235071.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Methyl-1-({[(2<i>E</i>)-2-methyl-3-phenylprop-2-en-1-yl]oxy}methyl)- 1,2,3,4-tetrahydroquinazoline-2,4-dione |
|---|---|
| Formula | C20 H20 N2 O3 |
| Calculated formula | C20 H20 N2 O3 |
| SMILES | O=C1NC(=O)N(c2ccc(cc12)C)COC/C(=C/c1ccccc1)C |
| Title of publication | 6-Methyl-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 | o1768 - o1769 |
| a | 16.2352 ± 0.0008 Å |
| b | 13.6934 ± 0.0006 Å |
| c | 7.89 ± 0.0004 Å |
| α | 90° |
| β | 102.606 ± 0.005° |
| γ | 90° |
| Cell volume | 1711.78 ± 0.15 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
2235071.cif 2235071.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. |
2235071.cif 2235071.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. |
2235071.cif 2235071.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235071.cif 2235071.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. | 2235071.cif 2235071.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235071.cif 2235071.hkl |
| 61719 | 2012-07-05 | cif/ Adding structures of 2235071 via cif-deposit CGI script. |
2235071.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.