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Information card for entry 7242533
Preview
| Coordinates | 7242533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 N3 O S |
|---|---|
| Calculated formula | C23 H19 N3 O S |
| SMILES | S=C(Nc1ccc(OC)cc1)Nc1ccccc1c1nc2c(cc1)cccc2 |
| Title of publication | Eco-friendly construction of spiroquinazolin-2-(thi)ones and quinolin-(thio)ureas via Fe(iii)-catalyzed multi-component domino double [4 + 2] annulations |
| Authors of publication | Pan, Zhentao; Shi, Shuaijun; Yang, Xuancheng; Xiao, Xuqiong; Zhang, Wangqin; Wang, Shiliang; Ma, Yongmin |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 8 |
| Pages of publication | 2944 - 2949 |
| a | 8.754 ± 0.005 Å |
| b | 18.911 ± 0.01 Å |
| c | 11.952 ± 0.005 Å |
| α | 90° |
| β | 104.763 ± 0.013° |
| γ | 90° |
| Cell volume | 1913.3 ± 1.7 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0989 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242533.cif |
| 264910 | 2021-05-05 | cif/ Updating files of 7242532, 7242533, 7242534 Original log message: Adding full bibliography for 7242532--7242534.cif. |
7242533.cif |
| 263346 | 2021-03-26 | cif/ Adding structures of 7242532, 7242533, 7242534 via cif-deposit CGI script. |
7242533.cif |
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Users of the data should acknowledge the original authors of the
structural data.