Information card for entry 4036095

Structure parameters

• Formula: C30 H23 N O3 S
• Calculated formula: C30 H23 N O3 S
• SMILES: S(=O)(=O)(N1c2c3c(oc2C(=CC1c1ccccc1)c1ccccc1)cccc3)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Alkynylation/Cyclization/Isomerization Cascade for Synthesis of 1,2-Dihydrobenzofuro[3,2-b]pyridines and Benzofuro[3,2-b]pyridines.
• Authors of publication: Xie, Huan-Ping; Sun, Lei; Wu, Bo; Zhou, Yong-Gui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.3207 ± 0.0004 Å
• b: 9.014 ± 0.0002 Å
• c: 17.5595 ± 0.0004 Å
• α: 90°
• β: 111.115 ± 0.001°
• γ: 90°
• Cell volume: 2409.82 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No