Information card for entry 1520639

Structure parameters

• Formula: C33 H29 Cl N2 O2 S
• Calculated formula: C33 H29 Cl N2 O2 S
• SMILES: S(=O)(=O)(N(c1ccccc1)/C=C1\[C@H](c2cn(c3c2cccc3)C)[C@H](C1)c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: Enantioselective gold-catalyzed intermolecular [2+2] versus [4+2]-cycloadditions of 3-styrylindoles with N-allenamides: observation of interesting substituent effects
• Authors of publication: Wang, Yidong; Zhang, Peichao; Liu, Yuan; Xia, Fei; Zhang, Junliang
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5564
• a: 10.1227 ± 0.0016 Å
• b: 25.116 ± 0.004 Å
• c: 11.547 ± 0.0018 Å
• α: 90°
• β: 97.553 ± 0.006°
• γ: 90°
• Cell volume: 2910.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No