Information card for entry 1518429

Structure parameters

• Formula: C29 H25 N O2 S2
• Calculated formula: C29 H25 N O2 S2
• SMILES: S(=O)(=O)(n1c(c(Sc2ccc(cc2)C)c2cc(ccc12)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Oxidative nucleophilic cyclization of 2-alkynylanilines with thiophenols under metal-free conditions.
• Authors of publication: Han, Dandan; Li, Zhiming; Fan, Renhua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6508 - 6511
• a: 11.2483 ± 0.0013 Å
• b: 12.9991 ± 0.0015 Å
• c: 18.089 ± 0.002 Å
• α: 99.988 ± 0.002°
• β: 99.239 ± 0.002°
• γ: 102.072 ± 0.002°
• Cell volume: 2493.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No