Information card for entry 7117891

Structure parameters

• Formula: C28 H23 N O2 S2
• Calculated formula: C28 H23 N O2 S2
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(=C\c1sccc1)\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: 10.428 ± 0.003 Å
• b: 14.031 ± 0.004 Å
• c: 17.164 ± 0.005 Å
• α: 85.171 ± 0.01°
• β: 80.935 ± 0.009°
• γ: 82.229 ± 0.01°
• Cell volume: 2452.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1316
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No