Information card for entry 7158519

Structure parameters

• Formula: C16 H15 N O2 S
• Calculated formula: C16 H15 N O2 S
• SMILES: S1[C@@]2([C@H](O)c3cc4c(nc13)cccc4)C(=O)CCCC2.S1[C@]2([C@@H](O)c3cc4c(nc13)cccc4)C(=O)CCCC2
• 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: 6.5115 ± 0.0013 Å
• b: 10.484 ± 0.002 Å
• c: 20.277 ± 0.004 Å
• α: 90°
• β: 94.411 ± 0.011°
• γ: 90°
• Cell volume: 1380.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No