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Information card for entry 7224566
Preview
| Coordinates | 7224566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N5 O4 |
|---|---|
| Calculated formula | C20 H21 N5 O4 |
| SMILES | O=C(OC)[C@]1(N2[C@H]([C@H]3C(=O)N(C(=O)[C@@H]13)CC)c1c(n3nncc3C2)cccc1)C.O=C(OC)[C@@]1(N2[C@@H]([C@@H]3C(=O)N(C(=O)[C@H]13)CC)c1c(n3nncc3C2)cccc1)C |
| Title of publication | A pot-economical and diastereoselective synthesis involving catalyst-free click reaction for fused-triazolobenzodiazepines |
| Authors of publication | Zhang, Xiaofeng; Zhi, Sanjun; Wang, Wei; Liu, Shuai; Jasinski, Jerry P.; Zhang, Wei |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2642 |
| a | 9.9263 ± 0.0003 Å |
| b | 15.4568 ± 0.0005 Å |
| c | 12.4445 ± 0.0004 Å |
| α | 90° |
| β | 96.737 ± 0.003° |
| γ | 90° |
| Cell volume | 1896.16 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224566.cif |
| 182767 | 2016-05-06 | cif/ Updating files of 7224566 Original log message: Adding full bibliography for 7224566.cif. |
7224566.cif |
| 178071 | 2016-03-10 | cif/ Adding structures of 7224566 via cif-deposit CGI script. |
7224566.cif |
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Users of the data should acknowledge the original authors of the
structural data.