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Information card for entry 7240277
Preview
| Coordinates | 7240277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 F3 N4 O2 |
|---|---|
| Calculated formula | C19 H21 F3 N4 O2 |
| 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 | 17.3306 ± 0.0013 Å |
| b | 5.9128 ± 0.0005 Å |
| c | 17.503 ± 0.0013 Å |
| α | 90° |
| β | 92.156 ± 0.003° |
| γ | 90° |
| Cell volume | 1792.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7240277.cif |
| 250476 | 2020-04-08 | cif/ Adding structures of 7240275, 7240276, 7240277 via cif-deposit CGI script. |
7240277.cif |
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Users of the data should acknowledge the original authors of the
structural data.