Information card for entry 7117893

Structure parameters

• Formula: C27 H25 N O2 S
• Calculated formula: C27 H25 N O2 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(=C\C1CC1)/C#Cc1ccccc1)c1ccc(cc1)C
• Title of publication: N-Substitution dependent stereoselectivity switch in palladium catalyzed hydroalkynylation of ynamides: a regio and stereoselective synthesis of ynenamides.
• Authors of publication: Dwivedi, Vikas; Hari Babu, Madala; Kant, Ruchir; Sridhar Reddy, Maddi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 81
• Pages of publication: 14996 - 14999
• a: 7.9578 ± 0.0019 Å
• b: 10.706 ± 0.003 Å
• c: 27.133 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No