Information card for entry 1515371

Structure parameters

• Formula: C15 H19 F3 N2 O S
• Calculated formula: C15 H19 F3 N2 O S
• SMILES: S=C(Nc1ccc(C(=O)C(F)(F)F)cc1)NCCCCCC
• Title of publication: Towards predictable transmembrane transport: QSAR analysis of anion binding and transport
• Authors of publication: Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3036
• a: 5.2392 ± 0.0004 Å
• b: 11.02 ± 0.0009 Å
• c: 14.5788 ± 0.0011 Å
• α: 75.946 ± 0.005°
• β: 79.884 ± 0.006°
• γ: 79.501 ± 0.006°
• Cell volume: 795.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No