Information card for entry 2018356

Structure parameters

• Common name: Tizanidine
• Chemical name: 5-chloro-<i>N</i>-(imidazolidin-2-ylidene)-2,1,3-benzothiadiazol-4-amine
• Formula: C9 H8 Cl N5 S
• Calculated formula: C9 H8 Cl N5 S
• SMILES: Clc1c(/N=C2/NCCN2)c2nsnc2cc1
• 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: 7.5935 ± 0.0006 Å
• b: 10.8712 ± 0.0009 Å
• c: 12.8862 ± 0.0012 Å
• α: 95.794 ± 0.007°
• β: 100.349 ± 0.007°
• γ: 92.125 ± 0.007°
• Cell volume: 1039.45 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes