Information card for entry 1515362

Structure parameters

• Formula: C14 H19 N3 S
• Calculated formula: C14 H19 N3 S
• SMILES: CCCCCCNC(=S)Nc1ccc(cc1)C#N
• 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: 7.466 ± 0.003 Å
• b: 8.049 ± 0.003 Å
• c: 13.472 ± 0.005 Å
• α: 82.276 ± 0.009°
• β: 82.154 ± 0.01°
• γ: 63.734 ± 0.008°
• Cell volume: 716.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2625
• Weighted residual factors for all reflections included in the refinement: 0.2781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No