Information card for entry 7131373

Structure parameters

• Formula: C41 H37 F N6 O7
• Calculated formula: C41 H37 F N6 O7
• SMILES: O=C([O-])c1ccccc1O.O=c1[nH]c(c(cc1C#N)c1ccncc1)C.O=C1N(C(=O)Nc2c1cccc2)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: 6.905 ± 0.002 Å
• b: 12.968 ± 0.005 Å
• c: 39.979 ± 0.001 Å
• α: 90°
• β: 90.23 ± 0.01°
• γ: 90°
• Cell volume: 3579.9 ± 1.7 ų
• Cell temperature: 284 ± 2 K
• Ambient diffraction temperature: 284 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1712
• 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