Information card for entry 2108642

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• SMILES: Fc1cc(F)cc(N2C(c3ccc(OC)cc3CC2)c2c(F)ccc(F)c2)c1
• 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: 10.6975 ± 0.0007 Å
• b: 13.2186 ± 0.0004 Å
• c: 13.6339 ± 0.0002 Å
• α: 68.667 ± 0.014°
• β: 80.428 ± 0.018°
• γ: 81.09 ± 0.02°
• Cell volume: 1761.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes