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Information card for entry 8106262
Preview
| Coordinates | 8106262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H19 N3 O3 S |
|---|---|
| Calculated formula | C15 H19 N3 O3 S |
| SMILES | C1(=O)c2ccccc2NC(=S)N1CCNC(=O)OC(C)(C)C |
| Title of publication | Crystal structure of tert-butyl (2-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl)carbamate, C15H19N3O3S |
| Authors of publication | Zong, Hai-Tao; Bian, Lin-Yan; Yan, Ling-Ling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 4 |
| Pages of publication | 687 - 688 |
| a | 8.682 ± 0.008 Å |
| b | 9.7 ± 0.008 Å |
| c | 11.273 ± 0.01 Å |
| α | 90.681 ± 0.014° |
| β | 112.624 ± 0.013° |
| γ | 112.632 ± 0.013° |
| Cell volume | 794.5 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279568 (current) | 2022-11-25 | cif/ Adding structures of 8106262 via cif-deposit CGI script. |
8106262.cif |
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Users of the data should acknowledge the original authors of the
structural data.