Information card for entry 1540581

Structure parameters

• Formula: C23 H34 N2 O
• Calculated formula: C23 H34 N2 O
• SMILES: N1=C(C[C@H]2CCC[C@H](ON3C(CCCC3(C)C)(C)C)[C@@H]12)c1ccccc1.N1=C(C[C@@H]2CCC[C@@H](ON3C(CCCC3(C)C)(C)C)[C@H]12)c1ccccc1
• Title of publication: Dichotomous mechanistic behavior in Narasaka‒Heck cyclizations: electron rich Pd-catalysts generate iminyl radicals
• Authors of publication: Race, Nicholas J.; Faulkner, Adele; Shaw, Megan H.; Bower, John F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1508
• a: 6.1983 ± 0.0001 Å
• b: 9.7636 ± 0.0003 Å
• c: 17.0724 ± 0.0004 Å
• α: 75.866 ± 0.002°
• β: 84.107 ± 0.001°
• γ: 87.755 ± 0.001°
• Cell volume: 996.5 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No