Information card for entry 1516598

Structure parameters

• Formula: C29 H27 Br N2 O3 S
• Calculated formula: C29 H27 Br N2 O3 S
• SMILES: Brc1c(C(C(=O)N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2)c2ccccc2)ccc(N(C)C)c1
• Title of publication: Generation of gold carbenes in water: efficient intermolecular trapping of the α-oxo gold carbenoids by indoles and anilines
• Authors of publication: Li, Long; Shu, Chao; Zhou, Bo; Yu, Yong-Fei; Xiao, Xin-Yu; Ye, Long-Wu
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4057
• a: 12.621 ± 0.0006 Å
• b: 9.6352 ± 0.0007 Å
• c: 21.5566 ± 0.0018 Å
• α: 90°
• β: 94.967 ± 0.005°
• γ: 90°
• Cell volume: 2611.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No