Information card for entry 4134105

Structure parameters

• Formula: C27 H25 Br N2 O
• Calculated formula: C27 H25 Br N2 O
• SMILES: Brc1ccc(OC[C@@]2(C)c3n(CCC2)c(c(n3)c2ccccc2)c2ccccc2)cc1
• Title of publication: Construction of All-Carbon Quaternary Stereocenters by Scandium-Catalyzed Intramolecular C-H Alkylation of Imidazoles with 1,1-Disubstituted Alkenes.
• Authors of publication: Lou, Shao-Jie; Mo, Zhenbo; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1200 - 1205
• a: 6.1625 ± 0.0005 Å
• b: 8.0217 ± 0.0007 Å
• c: 12.3804 ± 0.0011 Å
• α: 91.478 ± 0.007°
• β: 97.316 ± 0.007°
• γ: 111.443 ± 0.008°
• Cell volume: 563.27 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No