Information card for entry 2004046

Structure parameters

• Chemical name: (+)-(S)-4-[(2-Benzothiazolyl)methylamino]-α-[(3,4-difluorophenoxy)methyl]- piperidineethanol
• Formula: C22 H25 F2 N3 O2 S
• Calculated formula: C25 H26.5 F3 N3 O2 S
• Title of publication: (+)-(<i>S</i>)-1-{4-[(2-Benzothiazolyl)(methyl)amino]piperidyl}-3-(3,4-difluorophenoxy)-2-propanol (Lubeluzole)
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2129 - 2132
• a: 8.5973 ± 0.0005 Å
• b: 16.592 ± 0.0008 Å
• c: 30.202 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4308.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1541
• Weighted residual factors for significantly intense reflections: 0.154
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No