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Information card for entry 2243910
Preview
| Coordinates | 2243910.cif |
|---|---|
| Structure factors | 2243910.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-Aminoquinazolin-4(3<i>H</i>)-one |
|---|---|
| Formula | C8 H7 N3 O |
| Calculated formula | C8 H7 N3 O |
| SMILES | O=c1[nH]cnc2c1cc(cc2)N |
| Title of publication | Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate |
| Authors of publication | Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 13.4535 ± 0.0005 Å |
| b | 4.951 ± 0.0002 Å |
| c | 21.6188 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1439.99 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269046 (current) | 2021-09-08 | cif/ hkl/ Adding structures of 2243909, 2243910, 2243911 via cif-deposit CGI script. |
2243910.cif 2243910.hkl |
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Users of the data should acknowledge the original authors of the
structural data.