Information card for entry 1515372

Structure parameters

• Formula: C14 H22 N2 O S
• Calculated formula: C14 H22 N2 O S
• SMILES: CCCCCCNC(=S)Nc1ccc(cc1)OC
• 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: 36.04 ± 0.005 Å
• b: 4.347 ± 0.005 Å
• c: 9.59 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.3 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1496 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2443
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No