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Information card for entry 2240991
Preview
| Coordinates | 2240991.cif |
|---|---|
| Structure factors | 2240991.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Amino-2-ethylquinazolin-4(3<i>H</i>)-one |
|---|---|
| Formula | C10 H11 N3 O |
| Calculated formula | C10 H11 N3 O |
| SMILES | c1(CC)n(c(=O)c2c(cccc2)n1)N |
| Title of publication | Crystal structure of 3-amino-2-ethylquinazolin-4(3<i>H</i>)-one |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Baashen, Mohammed; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o650 - o651 |
| a | 7.023 ± 0.0005 Å |
| b | 7.6198 ± 0.0007 Å |
| c | 9.7868 ± 0.0006 Å |
| α | 69.709 ± 0.007° |
| β | 89.242 ± 0.005° |
| γ | 75.191 ± 0.007° |
| Cell volume | 473.27 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.1958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240991.cif 2240991.hkl |
| 153377 | 2015-08-13 | cif/ hkl/ Adding structures of 2240991 via cif-deposit CGI script. |
2240991.cif 2240991.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.