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Information card for entry 7119251
Preview
| Coordinates | 7119251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-bromo-12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one |
|---|---|
| Formula | C14 H7 Br N2 O S |
| Calculated formula | C14 H7 Br N2 O S |
| SMILES | Brc1c2C(=O)N3c4c(cccc4)SC3=Nc2ccc1 |
| Title of publication | A concise construction of 12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-ones via an unusual TBHP/Na2CO3 promoted cascade oxidative cyclization and interrupted Dimroth rearrangement. |
| Authors of publication | Zhou, Zhi-Wen; Jia, Feng-Cheng; Xu, Cheng; Jiang, Shi-Fen; Wu, Yan-Dong; Wu, An-Xin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 1056 - 1059 |
| a | 7.508 ± 0.005 Å |
| b | 11.017 ± 0.007 Å |
| c | 14.78 ± 0.01 Å |
| α | 90° |
| β | 90.564 ± 0.012° |
| γ | 90° |
| Cell volume | 1222.5 ± 1.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1107 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119251.cif |
| 191470 | 2017-02-04 | cif/ Updating files of 7119251 Original log message: Adding full bibliography for 7119251.cif. |
7119251.cif |
| 189782 | 2017-01-04 | cif/ Adding structures of 7119251 via cif-deposit CGI script. |
7119251.cif |
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