Information card for entry 7153639

Structure parameters

• Formula: C15 H22 N2 O2 S
• Calculated formula: C15 H22 N2 O2 S
• Title of publication: Acylthioureas as anion transporters: the effect of intramolecular hydrogen bonding.
• Authors of publication: Haynes, Cally J. E.; Busschaert, Nathalie; Kirby, Isabelle L.; Herniman, Julie; Light, Mark E.; Wells, Neil J.; Marques, Igor; Félix, Vítor; Gale, Philip A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 62 - 72
• a: 18.395 ± 0.008 Å
• b: 8.682 ± 0.004 Å
• c: 9.855 ± 0.005 Å
• α: 90°
• β: 98.783 ± 0.006°
• γ: 90°
• Cell volume: 1555.4 ± 1.3 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: 0.081
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No