Information card for entry 4510534

Structure parameters

• Common name: droperidol monohydrate
• Chemical name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,5,6-tetrahydropyridin-4-yl] -1,3-dihydro-2H-benzimidazol}-2-one monohydrate
• Formula: C22 H24 F N3 O3
• Calculated formula: C22 H24 F N3 O3
• SMILES: Fc1ccc(C(=O)CCCN2CC=C(N3C(=O)Nc4ccccc34)CC2)cc1.O
• Title of publication: On the Formation of Droperidol Solvates: Characterization of Structure and Properties
• Authors of publication: Be̅rziņš, Agris; Skarbulis, Edgards; Rekis, Toms; Actiņš, Andris
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2654
• a: 6.3199 ± 0.0004 Å
• b: 10.1525 ± 0.0007 Å
• c: 15.7463 ± 0.0011 Å
• α: 102.691 ± 0.002°
• β: 91.775 ± 0.002°
• γ: 100.403 ± 0.002°
• Cell volume: 966.81 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0852
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No