Information card for entry 7131375

Structure parameters

• Formula: C36 H34 F N3 O11
• Calculated formula: C36 H34 F N3 O11
• SMILES: Oc1c(cc(O)cc1)C(=O)O.c1(O)ccc(O)cc1C(=O)[O-].N1(C(=O)Nc2c(C1=O)cccc2)CC[NH+]1CCC(CC1)C(=O)c1ccc(F)cc1
• 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: 13.655 ± 0.004 Å
• b: 7.143 ± 0.002 Å
• c: 65.616 ± 0.001 Å
• α: 90°
• β: 90.38 ± 0.01°
• γ: 90°
• Cell volume: 6400 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No