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Information card for entry 2242949
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| Coordinates | 2242949.cif |
|---|---|
| Structure factors | 2242949.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-7-Chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C16 H15 Cl N2 O3 |
| Calculated formula | C16 H15 Cl N2 O3 |
| SMILES | N1C(NC(=O)c2ccc(Cl)cc12)c1c(ccc(c1)OC)OC |
| Title of publication | The crystal structure of (<i>RS</i>)-7-chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one: two hydrogen bonds generate an elegant three-dimensional framework structure |
| Authors of publication | Narasimhamurthy, Kereyagalahally H.; Chandra; Sagar, Belakavadi K.; Rangappa, Kanchugarakoppal S.; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 843 - 847 |
| a | 15.314 ± 0.007 Å |
| b | 15.314 ± 0.007 Å |
| c | 25.736 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6036 ± 5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1016 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215397 (current) | 2019-05-22 | cif/ hkl/ Adding structures of 2242949 via cif-deposit CGI script. |
2242949.cif 2242949.hkl |
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Users of the data should acknowledge the original authors of the
structural data.