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Information card for entry 4513655
Preview
| Coordinates | 4513655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H17 Cl N2 O3 |
|---|---|
| Calculated formula | C14 H17 Cl N2 O3 |
| SMILES | [Cl-].O=C(OCCCn1c[n+](cc1)C)c1c(O)cccc1 |
| Title of publication | Cytotoxic Activity of Salicylic Acid-Containing Drug Models with Ionic and Covalent Binding. |
| Authors of publication | Egorova, Ksenia S.; Seitkalieva, Marina M.; Posvyatenko, Alexandra V.; Khrustalev, Victor N.; Ananikov, Valentine P. |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1099 - 1104 |
| a | 7.2656 ± 0.0008 Å |
| b | 15.5315 ± 0.0016 Å |
| c | 12.533 ± 0.0013 Å |
| α | 90° |
| β | 93.44 ± 0.002° |
| γ | 90° |
| Cell volume | 1411.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1072 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513655.cif |
| 170776 | 2015-12-06 | cif/ Updating files of 4513655 Original log message: Adding full bibliography for 4513655.cif. |
4513655.cif |
| 159575 | 2015-10-04 | cif/ Adding structures of 4513655 via cif-deposit CGI script. |
4513655.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.