Information card for entry 2023140

Structure parameters

• Chemical name: Dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thiophen-2-yl)cyclohex-3-ene-1,3-dicarboxylate
• Formula: C19 H17 N O5 S
• Calculated formula: C19 H17 N O5 S
• SMILES: C1(=O)[C@H]([C@@H](CC(=C1C(=O)OC)c1ccccn1)c1cccs1)C(=O)OC
• Title of publication: Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thiophen-2-yl)cyclohex-3-ene-1,3-dicarboxylate
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynov, Elnur Z.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 5.526 ± 0.0001 Å
• b: 8.5012 ± 0.0001 Å
• c: 10.1076 ± 0.0002 Å
• α: 110.91 ± 0.002°
• β: 98.128 ± 0.001°
• γ: 96.006 ± 0.001°
• Cell volume: 432.885 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No