Information card for entry 7131374

Structure parameters

• Formula: C22 H23 Cl F N3 O3
• Calculated formula: C22 H23 Cl F N3 O3
• SMILES: [Cl-].O=C1Nc2c(C(=O)N1CC[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)cccc2
• Title of publication: Binary to ternary drug-drug molecular adducts of the antihypertensive drug ketanserin (KTS) with advanced physicochemical properties.
• Authors of publication: Rout, Smruti Rekha; Kenguva, Gowtham; Giri, Lopamudra; Kar, Ananya; Dandela, Rambabu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4640 - 4643
• a: 33.14 ± 0.02 Å
• b: 7.242 ± 0.004 Å
• c: 17.419 ± 0.009 Å
• α: 90°
• β: 95.27 ± 0.01°
• γ: 90°
• Cell volume: 4163 ± 4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No