Information card for entry 7116913

Structure parameters

• Formula: C21 H31 Cl N O2
• Calculated formula: C21 H32 Cl N O2
• SMILES: O(C(=O)c1ccc([C@H]2[C@@H]3[NH+](CCCC3)[C@H](C2)CCCC)cc1)CC.[Cl-].O(C(=O)c1ccc([C@@H]2[C@H]3[NH+](CCCC3)[C@@H](C2)CCCC)cc1)CC.[Cl-]
• Title of publication: Palladium-catalyzed highly efficient synthesis of functionalized indolizines via cross-coupling/cycloisomerization cascade
• Authors of publication: Liangwei Zhang; Xiangdong Li; Yuanhong Liu; Dayong Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6633
• a: 7.085 ± 0.002 Å
• b: 12.661 ± 0.004 Å
• c: 12.767 ± 0.004 Å
• α: 94.479 ± 0.005°
• β: 93.887 ± 0.006°
• γ: 100.786 ± 0.006°
• Cell volume: 1117.6 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No