Information card for entry 1517535

Structure parameters

• Formula: C30 H25 Br N2 O3 S
• Calculated formula: C30 H25 Br N2 O3 S
• SMILES: Brc1cc2c(n(C)cc2C(c2ccccc2)C(=O)N(S(=O)(=O)c2ccc(cc2)C)c2ccccc2)cc1
• 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: 10.8564 ± 0.0004 Å
• b: 14.3921 ± 0.0004 Å
• c: 18.5751 ± 0.0006 Å
• α: 77.707 ± 0.003°
• β: 84.454 ± 0.003°
• γ: 69.815 ± 0.003°
• Cell volume: 2660.74 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516597
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No