Information card for entry 4134104

Structure parameters

• Formula: C25 H22 Br N3
• Calculated formula: C25 H22 Br N3
• SMILES: Brc1cc2n(c3c(c2cc1)cccc3)CC1(c2n(c3c(n2)cccc3)CCC1)C
• 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: 11.7135 ± 0.0014 Å
• b: 14.8409 ± 0.0015 Å
• c: 12.0272 ± 0.0013 Å
• α: 90°
• β: 106.018 ± 0.004°
• γ: 90°
• Cell volume: 2009.6 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No