Information card for entry 7121452

Structure parameters

• Formula: C21 H25 N O2 S
• Calculated formula: C21 H25 N O2 S
• Title of publication: Trisubstituted olefin synthesis via Ni-catalyzed hydroalkylation of internal alkynes with non-activated alkyl halides.
• Authors of publication: Lu, Xiao-Yu; Hong, Mei-Lan; Zhou, Hai-Pin; Wang, Yue; Wang, Jin-Yu; Ge, Xiu-Tao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 35
• Pages of publication: 4417 - 4420
• a: 18.5181 ± 0.0008 Å
• b: 8.291 ± 0.0003 Å
• c: 12.5064 ± 0.0005 Å
• α: 90°
• β: 99.496 ± 0.004°
• γ: 90°
• Cell volume: 1893.84 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No