Information card for entry 1507625

Structure parameters

• Formula: C27 H23 N3 O2
• Calculated formula: C27 H23 N3 O2
• SMILES: C12=NN([C@H]([C@@H]3C(=C(C(=O)O3)c3ccccc3)N2CCC1)c1ccccc1)c1ccccc1.C12=NN([C@@H]([C@H]3C(=C(C(=O)O3)c3ccccc3)N2CCC1)c1ccccc1)c1ccccc1
• 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: 11.886 ± 0.0005 Å
• b: 14.994 ± 0.0006 Å
• c: 11.9745 ± 0.0005 Å
• α: 90°
• β: 93.4 ± 0.001°
• γ: 90°
• Cell volume: 2130.32 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No