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Information card for entry 2021733
Preview
| Coordinates | 2021733.cif |
|---|---|
| Structure factors | 2021733.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(4-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride |
|---|---|
| Formula | C19 H19 Cl F N3 O |
| Calculated formula | C19 H19 Cl F N3 O |
| SMILES | c1c(ccc2CCC3=C(c12)[NH+]=C(NC3c1ccc(cc1)F)N)OC.[Cl-] |
| Title of publication | Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives |
| Authors of publication | Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 8.7725 ± 0.0009 Å |
| b | 11.9161 ± 0.001 Å |
| c | 17.1473 ± 0.0015 Å |
| α | 90° |
| β | 102.626 ± 0.01° |
| γ | 90° |
| Cell volume | 1749.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217281 (current) | 2019-07-27 | cif/ hkl/ Adding structures of 2021731, 2021732, 2021733 via cif-deposit CGI script. |
2021733.cif 2021733.hkl |
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Users of the data should acknowledge the original authors of the
structural data.