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Information card for entry 7206529
Preview
| Coordinates | 7206529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ticlopidine hydrochloride form II |
|---|---|
| Chemical name | 5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride |
| Formula | C14 H15 Cl2 N S |
| Calculated formula | C14 H15 Cl2 N S |
| SMILES | Clc1c(cccc1)C[NH+]1Cc2c(scc2)CC1.[Cl-] |
| Title of publication | Increasing the symmetry of drug crystals: a monoclinic conformational polymorph of the platelet antiaggregating agent ticlopidine hydrochloride |
| Authors of publication | Martins, Felipe T.; deLima, Patrícia V.; Azarias, Lilian C.; de Abreu, Polyana J.; Neves, Person P.; Legendre, Alexandre O.; de Andrade, Fabiano M.; de Oliveira, Guilherme R.; Ellena, Javier; Doriguetto, Antônio C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5737 |
| a | 5.441 ± 0.0002 Å |
| b | 12.226 ± 0.0004 Å |
| c | 21.705 ± 0.0007 Å |
| α | 90° |
| β | 101.04 ± 0.002° |
| γ | 90° |
| Cell volume | 1417.13 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1436 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206529.cif |
| 180396 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206529.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206529.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206529.cif |
| 28006 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206529 via cif-deposit CGI script. |
7206529.cif |
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