Information card for entry 2240303

Structure parameters

• Chemical name: 1-Methanesulfonyl-1,2,3,4-tetrahydroquinoline
• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• SMILES: O=S(=O)(N1c2ccccc2CCC1)C
• Title of publication: Crystal structure of 1-methanesulfonyl-1,2,3,4-tetrahydroquinoline
• Authors of publication: Jeyaseelan, S.; Nagendra Babu, S. L.; Venkateshappa, G.; Raghavendra Kumar, P.; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o20
• a: 5.5865 ± 0.0002 Å
• b: 9.2195 ± 0.0004 Å
• c: 10.1924 ± 0.0004 Å
• α: 85.798 ± 0.002°
• β: 84.686 ± 0.002°
• γ: 77.166 ± 0.002°
• Cell volume: 508.89 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes