Information card for entry 2018357

Structure parameters

• Common name: Tizanidine hydrochloride
• Chemical name: 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]imidazolidinium chloride
• Formula: C9 H9 Cl2 N5 S
• Calculated formula: C9 H9 Cl2 N5 S
• SMILES: Clc1c([NH+]=C2NCCN2)c2nsnc2cc1.[Cl-]
• Title of publication: Tizanidine and tizanidine hydrochloride: on the correct tautomeric form of tizanidine
• Authors of publication: Bekö, Sándor L.; Thoms, Silke D.; Schmidt, Martin U.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o28 - o32
• a: 8.5321 ± 0.0007 Å
• b: 14.0679 ± 0.0009 Å
• c: 10.1266 ± 0.0008 Å
• α: 90°
• β: 105.856 ± 0.006°
• γ: 90°
• Cell volume: 1169.24 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes