Information card for entry 2200568

Structure parameters

• Chemical name: N-{4-[(1S,2S)-2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}- 2-benzothiazolamine
• Formula: C21 H23 N5 S
• Calculated formula: C21 H23 N5 S
• SMILES: C[C@@H]([C@@H](n1cncc1)c1ccc(cc1)Nc1nc2c(s1)cccc2)N(C)C
• Title of publication: (+)-<i>N</i>-{4-[(1<i>S</i>,2<i>S</i>)-2-(Dimethylamino)-1-(1<i>H</i>-imidazol-1-yl)propyl]phenyl}-2-benzothiazolamine
• Authors of publication: Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o723 - o724
• a: 9.4442 ± 0.0009 Å
• b: 13.725 ± 0.001 Å
• c: 15.703 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035.4 ± 0.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No