Information card for entry 7157468

Structure parameters

• Chemical name: 7ae
• Formula: C19 H18 N4 O3
• Calculated formula: C19 H18 N4 O3
• SMILES: c1(c(c2ccccc2OC)nnn1Cc1ccccc1)N1C(=O)OCC1
• Title of publication: Chemo- and regioselective click reactions through nickel-catalyzed azide-alkyne cycloaddition.
• Authors of publication: Kim, Woo Gyum; Baek, Seung-Yeol; Jeong, Seo Yeong; Nam, Dongsik; Jeon, Ji Hwan; Choe, Wonyoung; Baik, Mu-Hyun; Hong, Sung You
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3374 - 3381
• a: 14.942 ± 0.003 Å
• b: 12.891 ± 0.003 Å
• c: 17.93 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3453.6 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No