Information card for entry 4510536

Structure parameters

• Common name: Droperidol nitromethane solvate
• Chemical name: 1-[1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridyl] -1,3-dihydro-2H-benzimidazol-2-one
• Formula: C22.5 H23.5 F N3.5 O3
• Calculated formula: C22.5 H23.5 F N3.5 O3
• SMILES: O=C1Nc2ccccc2N1C1=CCN(CC1)CCCC(=O)c1ccc(cc1)F.O=N(=O)C
• 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: 6.0673 ± 0.0001 Å
• b: 10.1884 ± 0.0003 Å
• c: 16.4237 ± 0.0005 Å
• α: 99.8303 ± 0.0013°
• β: 92.288 ± 0.0012°
• γ: 95.6243 ± 0.0018°
• Cell volume: 993.86 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No