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Information card for entry 8105662
Preview
| Coordinates | 8105662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 N3 O S |
|---|---|
| Calculated formula | C14 H19 N3 O S |
| SMILES | C1(=O)c2ccccc2NC(=S)N1CCN(CC)CC |
| Title of publication | Crystal structure of 3-(2-diethylaminoethyl)-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C14H19N3OS |
| Authors of publication | Liu, Xiao-Xing; Cai, Hong-Xin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 3 |
| Pages of publication | 411 - 412 |
| a | 7.641 ± 0.003 Å |
| b | 24.184 ± 0.008 Å |
| c | 7.947 ± 0.003 Å |
| α | 90° |
| β | 111.196 ± 0.005° |
| γ | 90° |
| Cell volume | 1369.2 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276733 (current) | 2022-07-08 | cif/ Adding structures of 8105662 via cif-deposit CGI script. |
8105662.cif |
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Users of the data should acknowledge the original authors of the
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