Information card for entry 4513136

Structure parameters

• Common name: benperidol benzyl alcohol solvate
• Chemical name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one benzyl alcohol solvate
• Formula: C29 H32 F N3 O3
• Calculated formula: C29 H32 F N3 O3
• SMILES: c1cccc2c1N(C1CCN(CC1)CCCC(=O)c1ccc(cc1)F)C(=O)N2.c1(ccccc1)CO
• Title of publication: Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
• Authors of publication: Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2337
• a: 13.7193 ± 0.0004 Å
• b: 51.6467 ± 0.002 Å
• c: 7.43071 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5265.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Goodness-of-fit parameter for all reflections: 4.57
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No