Information card for entry 1545957

Structure parameters

• Formula: C32 H24 Br N3 O3
• Calculated formula: C32 H24 Br N3 O3
• SMILES: Brc1ccc(C2=NN(C(=O)[C@@]32C(=C[C@@H]([C@@H](N(=O)=O)C3)c2ccccc2)c2ccccc2)c2ccccc2)cc1
• Title of publication: Quaternary Carbon Center Forming Formal [3 + 3] Cycloaddition Reaction via Bifunctional Catalysis: Asymmetric Synthesis of Spirocyclohexene Pyrazolones.
• Authors of publication: Liu, Jin-Yu; Zhao, Jing; Zhang, Jia-Lu; Xu, Peng-Fei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1846 - 1849
• a: 7.6027 ± 0.0003 Å
• b: 16.7807 ± 0.0006 Å
• c: 21.1178 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2694.18 ± 0.16 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No