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Information card for entry 2240941
Preview
| Coordinates | 2240941.cif |
|---|---|
| Structure factors | 2240941.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Amino-2-propylquinazolin-4(3<i>H</i>)-one |
|---|---|
| Formula | C11 H13 N3 O |
| Calculated formula | C11 H13 N3 O |
| SMILES | c1(CCC)n(c(=O)c2c(cccc2)n1)N |
| Title of publication | Crystal structure of 3-amino-2-propylquinazolin-4(3<i>H</i>)-one |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alanazi, Saud A.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o590 - o591 |
| a | 24.1525 ± 0.0005 Å |
| b | 24.1525 ± 0.0005 Å |
| c | 9.65 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4875.08 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
2240941.cif 2240941.hkl |
| 152443 | 2015-07-23 | cif/ hkl/ Adding structures of 2240941 via cif-deposit CGI script. |
2240941.cif 2240941.hkl |
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Users of the data should acknowledge the original authors of the
structural data.