Information card for entry 1568543

Structure parameters

• Formula: C25 H21 N O4 S
• Calculated formula: C25 H21 N O4 S
• Title of publication: Copper-catalyzed enantioselective diyne cyclization <i>via</i> C(sp²)-O bond cleavage.
• Authors of publication: Zhou, Ji-Jia; Meng, Ya-Nan; Liu, Li-Gao; Liu, Yi-Xi; Xu, Zhou; Lu, Xin; Zhou, Bo; Ye, Long-Wu
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3493 - 3500
• a: 9.1898 ± 0.0001 Å
• b: 7.9984 ± 0.0001 Å
• c: 14.9186 ± 0.0002 Å
• α: 90°
• β: 94.829 ± 0.001°
• γ: 90°
• Cell volume: 1092.68 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No