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Information card for entry 7240275
Preview
| Coordinates | 7240275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H22 N4 O5 |
|---|---|
| Calculated formula | C15 H22 N4 O5 |
| SMILES | OC(=O)c1cc(OC)c(O)c(OC)c1.N12CN3CN(CN(C1)C3)C2 |
| Title of publication | Biological activities tuning of antibacterial urotorpine via co-crystallization: Synthesis, biological activity evaluation and computational insight |
| Authors of publication | Tabbasum, Nida; Varras, Panayiotis C.; Arshad, Fizza; Choudhary, Muhammad Iqbal; Yousuf, Sammer |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.054 ± 0.0002 Å |
| b | 21.5123 ± 0.0005 Å |
| c | 10.5167 ± 0.0002 Å |
| α | 90° |
| β | 96.191 ± 0.001° |
| γ | 90° |
| Cell volume | 1586.58 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250476 (current) | 2020-04-08 | cif/ Adding structures of 7240275, 7240276, 7240277 via cif-deposit CGI script. |
7240275.cif |
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Users of the data should acknowledge the original authors of the
structural data.