Information card for entry 2201998

Structure parameters

• Common name: 8-Tosyloxyquinoline
• Chemical name: 8-Quinolyl 4-toluenesulfonate
• Formula: C16 H13 N O3 S
• Calculated formula: C16 H13 N O3 S
• SMILES: S(=O)(=O)(Oc1cccc2c1nccc2)c1ccc(C)cc1
• Title of publication: Redetermination of 8-tosyloxyquinoline at 100K: supramolecular aggregation through weak C‒H···O and C‒H···N interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Jered Garrison; Wiley J. Youngs
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o776 - o779
• a: 8.984 ± 0.003 Å
• b: 9.248 ± 0.003 Å
• c: 9.33 ± 0.003 Å
• α: 66.957 ± 0.004°
• β: 79.762 ± 0.005°
• γ: 73.983 ± 0.005°
• Cell volume: 683.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes