Information card for entry 7158517

Structure parameters

• Formula: C18 H14 N2 O2 S
• Calculated formula: C18 H14 N2 O2 S
• SMILES: S1c2nc3c(cc2[C@H]2OC(=O)C(=C([C@@]12C)CC)C#N)cccc3.S1c2nc3c(cc2[C@@H]2OC(=O)C(=C([C@]12C)CC)C#N)cccc3
• Title of publication: Diversity-oriented and diastereoselective synthesis of diverse polycyclic thieno(2,3-<i>b</i>)-quinoline derivatives using a synergistic strategy.
• Authors of publication: Yao, Wen-Bo; Xie, Xuan-Sheng; Liu, Jun-Nan; Xie, Jian-Wu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 1982 - 1993
• a: 26.8368 ± 0.0006 Å
• b: 8.8018 ± 0.0002 Å
• c: 12.945 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3057.77 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No