Information card for entry 4131628

Structure parameters

• Common name: KJB-IV-287
• Formula: C19 H25 N3 O4
• Calculated formula: C19 H25 N3 O4
• SMILES: O=C(OCC)c1c(N2CCN(CC2)C(=O)OC(C)(C)C)cc(cc1)C#N
• Title of publication: Site-Selective Copper-Catalyzed Amination and Azidation of Arenes and Heteroarenes via Deprotonative Zincation.
• Authors of publication: Hendrick, Charles E.; Bitting, Katie J.; Cho, Seoyoung; Wang, Qiu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 33
• Pages of publication: 11622 - 11628
• a: 11.3187 ± 0.0003 Å
• b: 12.1229 ± 0.0003 Å
• c: 14.6266 ± 0.0004 Å
• α: 85.2769 ± 0.0014°
• β: 75.3317 ± 0.0014°
• γ: 75.787 ± 0.0014°
• Cell volume: 1881.72 ± 0.09 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: 0.0575
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No