Information card for entry 4023452

Structure parameters

• Formula: C26 H30 Br N O3 S
• Calculated formula: C26 H30 Br N O3 S
• SMILES: S(=O)(=O)(Nc1cc2ccc1CCc1c(Br)cc(cc1)CC2)C[C@]12C(=O)C[C@H](CC1)C2(C)C
• Title of publication: Design and Synthesis of Planar Chiral Heterocyclic Carbene Precursors Derived from [2.2]Paracyclophane
• Authors of publication: Wenzeng Duan; Yudao Ma; Houqi Xia; Xueying Liu; Qingshuang Ma; Junshan Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4330 - 4333
• a: 10.738 ± 0.004 Å
• b: 10.238 ± 0.003 Å
• c: 11.18 ± 0.004 Å
• α: 90°
• β: 97.917 ± 0.006°
• γ: 90°
• Cell volume: 1217.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No