Information card for entry 4035533

Structure parameters

• Formula: C42 H38 N2
• Calculated formula: C42 H38 N2
• SMILES: N12c3ccccc3C([C@@]32[C@H]([C@@H]([C@H]([C@@H]1c1ccccc1)C1=Nc2c(C1(C)C)cccc2)c1ccccc1)c1c3cccc1)(C)C.N12c3ccccc3C([C@]32[C@@H]([C@H]([C@@H]([C@H]1c1ccccc1)C1=Nc2c(C1(C)C)cccc2)c1ccccc1)c1c3cccc1)(C)C
• 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: 13.0387 ± 0.001 Å
• b: 11.8758 ± 0.0008 Å
• c: 21.3053 ± 0.0016 Å
• α: 90°
• β: 93.76 ± 0.006°
• γ: 90°
• Cell volume: 3291.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1495
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No