Information card for entry 4515637

Structure parameters

• Formula: C13 H17 N O5 S
• Calculated formula: C13 H16.62 N O5 S
• Title of publication: Phosphine-Catalyzed Dual Umpolung Domino Michael Reaction: Facile Synthesis of Hydroindole- and Hydrobenzofuran-2-Carboxylates
• Authors of publication: Kishi, Kenta; Takizawa, Shinobu; Sasai, Hiroaki
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5228
• a: 5.923 ± 0.004 Å
• b: 16.864 ± 0.009 Å
• c: 14.255 ± 0.008 Å
• α: 90°
• β: 92.357 ± 0.005°
• γ: 90°
• Cell volume: 1422.7 ± 1.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0542
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No