Information card for entry 7159340

Structure parameters

• Formula: C13 H13 N O2 S
• Calculated formula: C13 H13 N O2 S
• SMILES: C1CC[C@@]2([C@@H](c3c(cccc3C)O2)SC#N)O1.C1CC[C@]2([C@H](c3c(cccc3C)O2)SC#N)O1
• Title of publication: Copper(I)-catalyzed electrophilic thiocyanation/dearomatization/spirocyclization of benzofurans to synthesize benzannulated spiroketals.
• Authors of publication: He, Ying; Wang, Qing; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4216 - 4219
• a: 16.128 ± 0.006 Å
• b: 5.8764 ± 0.0019 Å
• c: 26.359 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2498.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2397
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No