Information card for entry 4515476

Structure parameters

• Formula: C27 H29 N
• Calculated formula: C27 H29 N
• SMILES: N(c1c(cccc1)C[C@H]1[C@@H](CC2(C1)c1ccccc1c1c2cccc1)C)(C)C.N(c1c(cccc1)C[C@@H]1[C@H](CC2(C1)c1ccccc1c1c2cccc1)C)(C)C
• Title of publication: Tandem Cyclization/Hydroarylation of α,ω-Dienes Triggered by Scandium-Catalyzed C‒H Activation
• Authors of publication: Tang, Bin; Hu, Xiaoyan; Liu, Chunli; Jiang, Tao; Alam, Fakhre; Chen, Yanhui
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 599
• a: 8.9763 ± 0.0018 Å
• b: 10.84 ± 0.002 Å
• c: 11.572 ± 0.002 Å
• α: 109.84 ± 0.03°
• β: 99.23 ± 0.03°
• γ: 93.29 ± 0.03°
• Cell volume: 1037.8 ± 0.4 ų
• Cell temperature: 128.15 K
• Ambient diffraction temperature: 128.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No