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Information card for entry 4519418
Preview
| Coordinates | 4519418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N O2 |
|---|---|
| Calculated formula | C16 H17 N O2 |
| SMILES | Oc1c(cc(cc1)C)/C=N/Cc1ccc(OC)cc1 |
| Title of publication | Therapeutical Potential of Imines; Synthesis, Single Crystal Structure, Computational, Molecular Modeling, and ADMET Evaluation |
| Authors of publication | Tatlidil, Digdem; Raza, Muhammad Asam; Dege, Necmi; Agar, Aysen Alaman; Farwa, Umme; Rehman, Shafiq Ur |
| Journal of publication | ACS Omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 10568 - 10579 |
| a | 5.731 ± 0.0002 Å |
| b | 12.9388 ± 0.0008 Å |
| c | 18.826 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1395.99 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274269 (current) | 2022-04-03 | cif/ Adding structures of 4519418 via cif-deposit CGI script. |
4519418.cif |
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Users of the data should acknowledge the original authors of the
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