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Information card for entry 4510840
Preview
| Coordinates | 4510840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H26 Cl N O |
|---|---|
| Calculated formula | C17 H26 Cl N O |
| SMILES | ClCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C12CCCCC1)C3 |
| Title of publication | Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds |
| Authors of publication | Torres, Eva; Fernández, Roser; Miquet, Stéphanie; Font-Bardia, Mercè; Vanderlinden, Evelien; Naesens, Lieve; Vázquez, Santiago |
| Journal of publication | ACS Medicinal Chemistry Letters |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 1065 |
| a | 11.898 ± 0.004 Å |
| b | 9.901 ± 0.009 Å |
| c | 27.23 ± 0.005 Å |
| α | 90° |
| β | 101.02 ± 0.02° |
| γ | 90° |
| Cell volume | 3149 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1572 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.308 |
| 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. |
4510840.cif |
| 179655 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510840.cif |
| 113557 | 2014-05-13 | cif/ Adding structures of 4510840 via cif-deposit CGI script. |
4510840.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.