Information card for entry 4031908

Structure parameters

• Formula: C17 H16 Br N O5 S
• Calculated formula: C17 H16 Br N O5 S
• SMILES: Brc1cc2cc3c(SC(C3O)(C(=O)OCC)C(=O)OCC)nc2cc1
• Title of publication: Synthesis of 2,3-Dihydrothieno(2,3-b)quinolines and Thieno(2,3-b)- quinolines via an Unexpected Domino Aza-MBH/Alkylation/Aldol Reaction.
• Authors of publication: Wei, Pei-Shun; Wang, Meng-Xue; Xu, Dong-Cheng; Xie, Jian-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1216 - 1222
• a: 9.0005 ± 0.0005 Å
• b: 9.8533 ± 0.0005 Å
• c: 10.2837 ± 0.0005 Å
• α: 86.35 ± 0.003°
• β: 84.591 ± 0.003°
• γ: 85.213 ± 0.003°
• Cell volume: 903.35 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No