Information card for entry 7118466

Structure parameters

• Formula: C27 H27 N3 O4 S2
• Calculated formula: C27 H27 N3 O4 S2
• SMILES: S(=O)(=O)(N(c1nc(cc(N(S(=O)(=O)c2ccc(C)cc2)C)c1)c1ccccc1)C)c1ccc(C)cc1
• Title of publication: Sulfonamide-directed gold-catalyzed [2+2+2]-cycloadditions of nitriles with two discrete ynamides to construct 2,4-diaminopyridine cores.
• Authors of publication: Chen, Yu-Ling; Sharma, Pankaj; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 15
• Pages of publication: 3187 - 3190
• a: 9.8347 ± 0.0003 Å
• b: 10.7763 ± 0.0004 Å
• c: 13.371 ± 0.0004 Å
• α: 77.323 ± 0.002°
• β: 76.332 ± 0.002°
• γ: 67.333 ± 0.002°
• Cell volume: 1257.5 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No