Information card for entry 2244244

Structure parameters

• Chemical name: 2-Methoxy-4-(thiophen-2-yl)-5,6,7,8,9,10-hexahydro-cycloocta[<i>b</i>]pyridine-3-carbonitrile
• Formula: C17 H18 N2 O S
• Calculated formula: C17 H18 N2 O S
• 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: 9.87736 ± 0.00014 Å
• b: 12.51312 ± 0.00019 Å
• c: 12.53915 ± 0.00019 Å
• α: 90°
• β: 102.986 ± 0.0014°
• γ: 90°
• Cell volume: 1510.16 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes