Information card for entry 4512911

Structure parameters

• Common name: benperidol polymorph II
• Chemical name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl} -1,3-dihydro-2H-benzimidazol-2-one polymorph II
• Formula: C22 H24 F N3 O2
• Calculated formula: C22 H24 F N3 O2
• SMILES: C1(=O)N(c2ccccc2N1)C1CCN(CC1)CCCC(=O)c1ccc(cc1)F
• 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: 10.8417 ± 0.0003 Å
• b: 16.2903 ± 0.0004 Å
• c: 17.9497 ± 0.0005 Å
• α: 66.7233 ± 0.0011°
• β: 87.0069 ± 0.001°
• γ: 85.0074 ± 0.0016°
• Cell volume: 2900.55 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1701
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No