Information card for entry 4031909

Structure parameters

• Formula: C18 H19 N O5 S
• Calculated formula: C18 H19 N O5 S
• SMILES: S1c2nc3c(cc(C)cc3)cc2C(O)C1(C(=O)OCC)C(=O)OCC
• 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: 16.5377 ± 0.0002 Å
• b: 7.9752 ± 0.0001 Å
• c: 13.0814 ± 0.0002 Å
• α: 90°
• β: 92.575 ± 0.001°
• γ: 90°
• Cell volume: 1723.58 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No