Information card for entry 4037417

Structure parameters

• Formula: C23 H18 O2 S
• Calculated formula: C23 H18 O2 S
• SMILES: c12c(C)cccc1c(c(c(=O)o2)Sc1ccc(C)cc1)c1ccccc1
• Title of publication: Synthesis of 3-Sulfenylated Coumarins: BF₃·Et₂O-Mediated Electrophilic Cyclization of Aryl Alkynoates Using N-Sulfanylsuccinimides.
• Authors of publication: Gao, Wen-Chao; Liu, Tao; Zhang, Bing; Li, Xing; Wei, Wen-Long; Liu, Qiang; Tian, Jun; Chang, Hong-Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11297 - 11304
• a: 9.407 ± 0.0008 Å
• b: 13.2405 ± 0.0011 Å
• c: 15.2351 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.6 ± 0.3 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No