Information card for entry 7113916

Structure parameters

• Formula: C36 H31 N O3 S2
• Calculated formula: C36 H31 N O3 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(c1ccccc1)C(=O)[C@@](c1ccccc1)([C@@H](C=C)c1ccccc1)Sc1ccccc1.c1(ccc(cc1)C)S(=O)(=O)N(c1ccccc1)C(=O)[C@](c1ccccc1)([C@H](C=C)c1ccccc1)Sc1ccccc1
• Title of publication: A gold-catalysed fully intermolecular oxidation and sulfur-ylide formation sequence on ynamides
• Authors of publication: Mickael Dos Santos; Paul W. Davies
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6001
• a: 16.0175 ± 0.0003 Å
• b: 9.629 ± 0.0002 Å
• c: 19.5279 ± 0.0005 Å
• α: 90°
• β: 98.57 ± 0.001°
• γ: 90°
• Cell volume: 2978.21 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No