Information card for entry 2108637

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• SMILES: Fc1c(C2N(c3c(F)cccc3F)CCc3c2ccc(OC)c3)cc(F)cc1
• 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: 7.6714 ± 0.0011 Å
• b: 7.1287 ± 0.0009 Å
• c: 16.428 ± 0.002 Å
• α: 90°
• β: 100.298 ± 0.006°
• γ: 90°
• Cell volume: 883.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes