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Information card for entry 2243911
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| Coordinates | 2243911.cif |
|---|---|
| Structure factors | 2243911.hkl |
| Original paper (by DOI) | HTML |
| Common name | bis(Hemi-4-aminoquinazoline)chloride dihydrate |
|---|---|
| Chemical name | 4-Aminoquinazolin-1-ium chloride‒4-aminoquinazoline‒water (1/1/2) |
| Formula | C16 H19 Cl N6 O2 |
| Calculated formula | C16 H19 Cl N6 O2 |
| SMILES | [Cl-].O.O.[nH+]1cnc(c2ccccc12)N.n1cnc(c2ccccc12)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 | 14.3512 ± 0.0012 Å |
| b | 7.5867 ± 0.0006 Å |
| c | 16.2282 ± 0.0009 Å |
| α | 90° |
| β | 93.544 ± 0.007° |
| γ | 90° |
| Cell volume | 1763.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0931 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
2243911.cif 2243911.hkl |
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Users of the data should acknowledge the original authors of the
structural data.