Information card for entry 7118457

Structure parameters

• Formula: C34 H33 Br N2 O7
• Calculated formula: C34 H33 Br N2 O7
• SMILES: Brc1ccc(C2=N[C@]([C@H]([C@]32c2c(N(C3=O)C(=O)OC(C)(C)C)cccc2)C(=O)OCC)(C(=O)OC)Cc2ccccc2)cc1
• Title of publication: Chiral phosphoric acid catalyzed enantioselective 1,3-dipolar cycloaddition reaction of azlactones.
• Authors of publication: Zhang, Zhenhua; Sun, Wangsheng; Zhu, Gongming; Yang, Junxian; Zhang, Ming; Hong, Liang; Wang, Rui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1377 - 1380
• a: 9.5019 ± 0.0006 Å
• b: 10.4381 ± 0.001 Å
• c: 18.819 ± 0.002 Å
• α: 93.77 ± 0.009°
• β: 102.375 ± 0.007°
• γ: 116.062 ± 0.008°
• Cell volume: 1610.3 ± 0.3 ų
• Cell temperature: 293.78 ± 0.1 K
• Ambient diffraction temperature: 293.78 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.729
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No