Information card for entry 7206529

Structure parameters

• 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 ų
• 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