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Information card for entry 8106261
Preview
| Coordinates | 8106261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H8 N2 O S |
|---|---|
| Calculated formula | C9 H8 N2 O S |
| SMILES | S=C1Nc2ccccc2C(=O)N1C |
| Title of publication | Crystal structure of 3-methyl-2,3-dihydro-2-thioxoquinazolin-4(1H)-one, C9H8N2OS |
| Authors of publication | Wu, Hao; Zong, Hai-Tao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 4 |
| Pages of publication | 685 - 686 |
| a | 24.273 ± 0.005 Å |
| b | 9.026 ± 0.002 Å |
| c | 8.2852 ± 0.0019 Å |
| α | 90° |
| β | 108.818 ± 0.004° |
| γ | 90° |
| Cell volume | 1718.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279567 (current) | 2022-11-25 | cif/ Adding structures of 8106261 via cif-deposit CGI script. |
8106261.cif |
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