Information card for entry 2240127

Structure parameters

• Chemical name: 1-Tosyl-1,2,3,4-tetrahydroquinoline
• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)c2ccccc2CCC1
• Title of publication: Crystal structure of 1-tosyl-1,2,3,4-tetrahydroquinoline
• Authors of publication: Jeyaseelan, S.; Asha, K.V.; Venkateshappa, G.; Raghavendrakumar, P.; Palakshamurthy, B.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1176
• a: 8.2176 ± 0.0007 Å
• b: 8.0468 ± 0.0006 Å
• c: 22.2439 ± 0.0018 Å
• α: 90°
• β: 98.107 ± 0.004°
• γ: 90°
• Cell volume: 1456.2 ± 0.2 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes