Information card for entry 4035535

Structure parameters

• Formula: C42 H40 N2
• Calculated formula: C42 H40 N2
• SMILES: N12[C@@H]([C@H]([C@H]([C@H]3[C@@]1(c1c3cccc1)C(c1c2cccc1)(C)C)c1ccccc1)[C@@H]1Nc2c(C1(C)C)cccc2)c1ccccc1.N12[C@H]([C@@H]([C@@H]([C@@H]3[C@]1(c1c3cccc1)C(c1c2cccc1)(C)C)c1ccccc1)[C@H]1Nc2c(C1(C)C)cccc2)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: 10.5709 ± 0.0005 Å
• b: 12.2106 ± 0.0006 Å
• c: 13.44 ± 0.0006 Å
• α: 107.16 ± 0.002°
• β: 103.112 ± 0.002°
• γ: 90.668 ± 0.003°
• Cell volume: 1608.59 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0658
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No