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Information card for entry 2235685
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| Coordinates | 2235685.cif |
|---|---|
| Structure factors | 2235685.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{[2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8- yl]oxy}acetonitrile |
|---|---|
| Formula | C18 H15 N3 O2 |
| Calculated formula | C18 H15 N3 O2 |
| SMILES | N#CCOc1cccc2c1nc(C)n(c2=O)c1ccccc1C |
| Title of publication | 2-{[2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl]oxy}acetonitrile |
| Authors of publication | El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Omar, Mohamed A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2105 - o2106 |
| a | 15.4721 ± 0.0003 Å |
| b | 6.7775 ± 0.0001 Å |
| c | 15.0124 ± 0.0004 Å |
| α | 90° |
| β | 109.143 ± 0.003° |
| γ | 90° |
| Cell volume | 1487.18 ± 0.06 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235685.cif 2235685.hkl |
| 181278 | 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 2/23/56. |
2235685.cif 2235685.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. |
2235685.cif 2235685.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235685.cif 2235685.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. | 2235685.cif 2235685.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235685.cif 2235685.hkl |
| 64158 | 2012-08-11 | cif/ Adding structures of 2235685 via cif-deposit CGI script. |
2235685.cif |
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Users of the data should acknowledge the original authors of the
structural data.