Information card for entry 2242672

Structure parameters

• Chemical name: 4-(Thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid ethoxycarbonylphenylmethylester
• Formula: C25 H25 N O5 S
• Calculated formula: C25 H25 N O5 S
• Title of publication: Crystal structure and metabolic activity of 4-(thien-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid ethoxycarbonylphenylmethylester
• Authors of publication: Mishnev, Anatoly; Bisenieks, Egils; Mandrika, Ilona; Petrovska, Ramona; Kalme, Zenta; Bruvere, Imanta; Duburs, Gunars
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1577 - 1579
• a: 13.956 ± 0.0004 Å
• b: 8.2829 ± 0.0002 Å
• c: 19.9532 ± 0.0006 Å
• α: 90°
• β: 95.475 ± 0.001°
• γ: 90°
• Cell volume: 2295.99 ± 0.11 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No