Information card for entry 4513141

Structure parameters

• Common name: benperidol hemihydrate
• Chemical name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one hemihydrate
• Formula: C22 H24 F N3 O2.5
• Calculated formula: C22 H24 F N3 O2.5
• SMILES: C(=O)(CCCN1CCC(CC1)N1C(=O)Nc2ccccc12)c1ccc(cc1)F.O
• 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: 36.7342 ± 0.0007 Å
• b: 5.58581 ± 0.0001 Å
• c: 23.6629 ± 0.0005 Å
• α: 90°
• β: 124.868 ± 0.0008°
• γ: 90°
• Cell volume: 3983.71 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1203
• Goodness-of-fit parameter for all reflections: 5.57
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No