Information card for entry 4119873

Structure parameters

• Formula: C23 H16 Br N O3 S
• Calculated formula: C23 H16 Br N O3 S
• SMILES: N1(S(=O)(=O)c2ccc(Br)cc2)C(=O)[C@@]2([C@H]3c4c(cccc4)C[C@@H]23)c2c1cccc2.N1(S(=O)(=O)c2ccc(Br)cc2)C(=O)[C@]2([C@@H]3Cc4c(cccc4)[C@H]23)c2c1cccc2
• Title of publication: Highly Stereoselective Olefin Cyclopropanation of Diazooxindoles Catalyzed by a C2-Symmetric Spiroketal Bisphosphine/Au(I) Complex
• Authors of publication: Zhong-Yan Cao; Xiaoming Wang; Chen Tan; Xiao-Li Zhao; Jian Zhou; Kuiling Ding
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8197 - 8200
• a: 9.4359 ± 0.0013 Å
• b: 7.5627 ± 0.0011 Å
• c: 27.646 ± 0.004 Å
• α: 90°
• β: 97.115 ± 0.004°
• γ: 90°
• Cell volume: 1957.7 ± 0.5 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: 0.1114
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2647
• Weighted residual factors for all reflections included in the refinement: 0.2746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No