Information card for entry 1515360

Structure parameters

• Formula: C13 H19 Cl N2 S
• Calculated formula: C13 H19 Cl N2 S
• SMILES: CCCCCCNC(=S)Nc1ccc(cc1)Cl
• 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: 13.987 ± 0.007 Å
• b: 8.17 ± 0.004 Å
• c: 24.959 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2852 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.324
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No