Information card for entry 4027934

Structure parameters

• Formula: C24 H24 N2 O4
• Calculated formula: C24 H24 N2 O4
• SMILES: N1(c2ccccc2)C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@]2(CC=C)C(=O)OCC)c1ccccc1.N1(c2ccccc2)C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@@]2(CC=C)C(=O)OCC)c1ccccc1
• Title of publication: Synthesis of Functionalized Indolizidines through Pauson-Khand Cycloaddition of 2-Allylpyrrolidines
• Authors of publication: Michael P. McCormack; Stephen P. Waters
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1176 - 1183
• a: 9.941 ± 0.003 Å
• b: 10.774 ± 0.003 Å
• c: 11.867 ± 0.003 Å
• α: 77.103 ± 0.003°
• β: 66.061 ± 0.003°
• γ: 65.409 ± 0.003°
• Cell volume: 1054 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No