Information card for entry 2108640

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• SMILES: c12cc(ccc1C(c1cc(cc(c1)F)F)N(CC2)c1cc(c(cc1)F)F)OC
• 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: 12.947 ± 0.003 Å
• b: 10.4113 ± 0.0018 Å
• c: 22.59 ± 0.005 Å
• α: 90°
• β: 145.306 ± 0.01°
• γ: 90°
• Cell volume: 1733.2 ± 0.8 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: 0.0439
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes