Information card for entry 2242296

Structure parameters

• Common name: <i>N</i>-[2-(Cyclohexylsulfanyl)ethyl]quinolinic acid imide
• Chemical name: 6-[2-(Cyclohexylsulfanyl)ethyl]-5<i>H</i>-pyrrolo[3,4-<i>b</i>]pyridine-5,7(6<i>H</i>)-dione
• Formula: C15 H18 N2 O2 S
• Calculated formula: C15 H18 N2 O2 S
• SMILES: S(CCN1C(=O)c2ncccc2C1=O)C1CCCCC1
• Title of publication: Crystal structure of <i>N</i>-[2-(cyclohexylsulfanyl)ethyl]quinolinic acid imide
• Authors of publication: Park, Hyunjin; Choi, Myong Yong; Moon, Cheol Joo; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1372 - 1374
• a: 5.5322 ± 0.0002 Å
• b: 7.8707 ± 0.0003 Å
• c: 32.9092 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.94 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes