Information card for entry 4124824

Structure parameters

• Formula: C19 H21 N3 O
• Calculated formula: C19 H21 N3 O
• SMILES: O=C(NN1[C@H]2N(c3c([C@]2(CC1)C)cccc3)C)c1ccccc1
• Title of publication: Palladium-Catalyzed Enantioselective Domino Heck/Intermolecular C-H Bond Functionalization: Development and Application to the Synthesis of (+)-Esermethole.
• Authors of publication: Kong, Wangqing; Wang, Qian; Zhu, Jieping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16028 - 16031
• a: 10.259 ± 0.002 Å
• b: 22.885 ± 0.005 Å
• c: 6.9775 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.2653
• Weighted residual factors for all reflections included in the refinement: 0.2818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No