Information card for entry 2108633

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• SMILES: c1c(c(C2c3ccc(cc3CCN2c2ccc(cc2F)F)OC)cc(c1)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: 9.445 ± 0.006 Å
• b: 21.293 ± 0.011 Å
• c: 9.59 ± 0.006 Å
• α: 90°
• β: 112.96 ± 0.02°
• γ: 90°
• Cell volume: 1775.9 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes