Information card for entry 7121920

Structure parameters

• Formula: C25 H29 N O5 S
• Calculated formula: C25 H29 N O5 S
• Title of publication: Copper-catalyzed decarboxylative propargylation/hydroamination reactions: access to C3 β-ketoester-functionalized indoles.
• Authors of publication: Wang, Sasa; Liu, Miao; Chen, Xinzheng; Wang, Huifei; Zhai, Hongbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 60
• Pages of publication: 8375 - 8378
• a: 9.0009 ± 0.0006 Å
• b: 9.4814 ± 0.0005 Å
• c: 14.6222 ± 0.001 Å
• α: 92.269 ± 0.005°
• β: 102.45 ± 0.006°
• γ: 100.774 ± 0.005°
• Cell volume: 1192.89 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No