Information card for entry 2001182

Structure parameters

• Chemical name: (+)-(S{R[R-(R)]})-α,α'-[Iminobis(methylene-6-fluoro-3,4-dihydro -2H-1-benzopyran-2-methanol)] Hydrobromide Dihydrate
• Formula: C22 H30 Br F2 N O6
• Calculated formula: C22 H30 Br F2 N O6
• Title of publication: Structure and absolute configuration of nebivolol: (±)-(<i>R</i>*{<i>S</i>*[<i>S</i>*-(<i>S</i>*)]})-α,α'-[iminobis(methylene)]bis(6-fluoro-3,4-dihydro-2<i>H</i>-1-benzopyran-2-methanol) (nebivolol) hydrochloride (I) and (+)-(<i>S</i>{<i>R</i>[<i>R</i>-(<i>R</i>)]})-nebivolol hydrobromide dihydrate (II)
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2154 - 2157
• a: 4.841 ± 0.004 Å
• b: 14.617 ± 0.007 Å
• c: 33.46 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2368 ± 2 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: 0.1867
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for significantly intense reflections: 1.53
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No