Information card for entry 1507624

Structure parameters

• Formula: C30 H24 Br N O3 S
• Calculated formula: C30 H24 Br N O3 S
• SMILES: Brc1ccc([C@H]2C(=O)N(C(=C[C@@H]2c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
• Title of publication: Enantioselective Activation of Stable Carboxylate Esters as Enolate Equivalents via N-Heterocyclic Carbene Catalysts.
• Authors of publication: Hao, Lin; Du, Yu; Lv, Hui; Chen, Xingkuan; Jiang, Huishen; Shao, Yaling; Chi, Yonggui Robin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2154 - 2157
• a: 10.4778 ± 0.0007 Å
• b: 10.5926 ± 0.0006 Å
• c: 12.6565 ± 0.0008 Å
• α: 66.666 ± 0.002°
• β: 75.97 ± 0.002°
• γ: 73.169 ± 0.002°
• Cell volume: 1221.46 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No