Information card for entry 4035534

Structure parameters

• Formula: C42 H38 N2
• Calculated formula: C42 H38 N2
• SMILES: N12[C@@H]([C@@H](C3=Nc4c(C3(C)C)cccc4)[C@H]([C@H]3[C@]2(C(c2c1cccc2)(C)C)c1c3cccc1)c1ccccc1)c1ccccc1.N12[C@H]([C@H](C3=Nc4c(C3(C)C)cccc4)[C@@H]([C@@H]3[C@@]2(C(c2c1cccc2)(C)C)c1c3cccc1)c1ccccc1)c1ccccc1
• Title of publication: Stereoselective Sequential [4+2]/[2+2] Cycloadditions Involving 2-Alkenylindolenines: An Approach to Densely Functionalized Benzo[ b]indolizidines.
• Authors of publication: Cui, Longchen; Zhu, Guodong; Liu, Siyuan; Zhao, Xiangyu; Qu, Jingping; Wang, Baomin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5044 - 5051
• a: 21.3199 ± 0.001 Å
• b: 17.6128 ± 0.0008 Å
• c: 17.2985 ± 0.0008 Å
• α: 90°
• β: 95.5 ± 0.003°
• γ: 90°
• Cell volume: 6465.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1414
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No