Information card for entry 4026335

Structure parameters

• Formula: C42 H35 Cl3 I N3 O6
• Calculated formula: C42 H35 Cl3 I N3 O6
• SMILES: I[C@@H]1[C@H]([C@H]([C@H]2N3[C@@]([C@H]4C(=O)N(C(=O)[C@@H]24)c2ccccc2)([C@@H]2[C@H]([C@@H]13)C(=O)N(C2=O)c1ccccc1)C(=O)OC)[C@@H](Cl)c1ccccc1)c1ccccc1.ClCCl.I[C@H]1[C@@H]([C@@H]([C@@H]2N3[C@]([C@@H]4C(=O)N(C(=O)[C@H]24)c2ccccc2)([C@H]2[C@@H]([C@H]13)C(=O)N(C2=O)c1ccccc1)C(=O)OC)[C@H](Cl)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Synthesis of Decahydropyrrolo[2,1,5-cd]indolizine through Consecutive [2 + 3] Cycloadditions and 6-Exo-Trig Cyclization
• Authors of publication: Peipei Cui; Liang Xu; Zhangjie Shi; Liangbing Gan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4210 - 4212
• a: 12.988 ± 0.003 Å
• b: 12.188 ± 0.002 Å
• c: 23.837 ± 0.005 Å
• α: 90°
• β: 98.01 ± 0.03°
• γ: 90°
• Cell volume: 3736.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No