Information card for entry 7131372

Structure parameters

• Formula: C29 H30 F N3 O6
• Calculated formula: C29 H30 F N3 O6
• SMILES: Fc1ccc(C(=O)C2CC[NH+](CCN3C(=O)c4c(NC3=O)cccc4)CC2)cc1.O=C([O-])c1ccccc1.O
• 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: 6.37 ± 0.001 Å
• b: 30.874 ± 0.001 Å
• c: 13.252 ± 0.001 Å
• α: 90°
• β: 97.03 ± 0.01°
• γ: 90°
• Cell volume: 2586.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No