Information card for entry 2244242

Structure parameters

• Chemical name: 2-Methoxy-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Formula: C15 H14 N2 O S
• Calculated formula: C15 H14 N2 O S
• SMILES: n1c(c(c(c2CCCCc12)c1sccc1)C#N)OC
• Title of publication: Crystal structures of three homologues with increasing ring size: 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-quinoline-3-carbo-nitrile, 2-meth-oxy-4-(thio-phen-2-yl)-6,7,8,9-tetra-hydro-5<i>H</i>-cyclo-hepta-[<i>b</i>]pyridine-3-carbo-nitrile and 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8,9,10-hexa-hydrocyclo-octa[<i>b</i>]pyridine-3-carbo-nitrile.
• Authors of publication: Hebishy, Ali M. S.; Elgemeie, Galal H.; Gouda, Lobna M.; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 335 - 340
• a: 10.85636 ± 0.00013 Å
• b: 9.1857 ± 0.0001 Å
• c: 13.31001 ± 0.00016 Å
• α: 90°
• β: 98.7757 ± 0.0012°
• γ: 90°
• Cell volume: 1311.78 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes