Information card for entry 4513140

Structure parameters

• Common name: benperidol ethanol solvate
• Chemical name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one ethanol solvate
• Formula: C24 H30 F N3 O3
• Calculated formula: C24 H30 F N3 O3
• SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(N2C(=O)Nc3ccccc23)CC1.OCC
• 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: 15.0684 ± 0.0003 Å
• b: 10.8602 ± 0.0003 Å
• c: 15.2555 ± 0.0004 Å
• α: 90°
• β: 117.635 ± 0.0009°
• γ: 90°
• Cell volume: 2211.69 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No