Information card for entry 1516780

Structure parameters

• Formula: C26 H19 Br N2 O2
• Calculated formula: C26 H19 Br N2 O2
• SMILES: Brc1ccc(C[C@H]2C(=O)OC(=NN2c2ccccc2)c2ccc3ccccc3c2)cc1
• Title of publication: Asymmetric NHC-Catalyzed Aza-Diels-Alder Reactions: Highly Enantioselective Route to α-Amino Acid Derivatives and DFT Calculations.
• Authors of publication: Yang, Limin; Wang, Fei; Lee, Richmond; Lv, Yunbo; Huang, Kuo-Wei; Zhong, Guofu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3872 - 3875
• a: 11.2046 ± 0.0005 Å
• b: 5.9421 ± 0.0002 Å
• c: 15.3755 ± 0.0007 Å
• α: 90°
• β: 92.792 ± 0.002°
• γ: 90°
• Cell volume: 1022.47 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No