Information card for entry 1506310

Structure parameters

• Formula: C30 H36 N2 O3
• Calculated formula: C30 H36 N2 O3
• SMILES: O(C(=O)c1ccc(C(=C)[C@@H]([C@H](Nc2ccc(OC)cc2)c2cnccc2)CCCCCC)cc1)C.O(C(=O)c1ccc(C(=C)[C@H]([C@@H](Nc2ccc(OC)cc2)c2cnccc2)CCCCCC)cc1)C
• Title of publication: Allylpalladium umpolung in the three-component coupling synthesis of homoallylic amines.
• Authors of publication: Hopkins, Chad D.; Malinakova, Helena C.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 5971 - 5974
• a: 11.1854 ± 0.0015 Å
• b: 34.814 ± 0.005 Å
• c: 7.0886 ± 0.001 Å
• α: 90°
• β: 106.175 ± 0.002°
• γ: 90°
• Cell volume: 2651.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No