Information card for entry 2108632

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• SMILES: c1c(c(ccc1F)C1c2c(cc(cc2)OC)CCN1c1ccc(cc1F)F)F
• Title of publication: Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies
• Authors of publication: Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 16.559 ± 0.002 Å
• b: 17.595 ± 0.002 Å
• c: 6.1048 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes