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Information card for entry 2204553
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| Coordinates | 2204553.cif |
|---|---|
| Structure factors | 2204553.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Chlorophenyl)-3,4-dihydroquinazolin-2(1H)-one |
|---|---|
| Formula | C14 H11 Cl N2 O |
| Calculated formula | C14 H11 Cl N2 O |
| SMILES | Clc1ccc(N2C(=O)Nc3c(C2)cccc3)cc1 |
| Title of publication | 3-(4-Chlorophenyl)-3,4-dihydroquinazolin-2(1<i>H</i>)-one |
| Authors of publication | Daqing Shi; Zhengyi Li; Chunling Shi; Xiangshan Wang; Yong Zhang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 11 |
| Pages of publication | o2011 - o2013 |
| a | 9.788 ± 0.002 Å |
| b | 13.142 ± 0.003 Å |
| c | 10.114 ± 0.002 Å |
| α | 90° |
| β | 111.329 ± 0.004° |
| γ | 90° |
| Cell volume | 1211.9 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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