Information card for entry 7157467

Structure parameters

• Chemical name: 7ab
• Formula: C19 H18 N4 O2
• Calculated formula: C19 H18 N4 O2
• SMILES: c1(c(c2ccc(C)cc2)nnn1Cc1ccccc1)N1CCOC1=O
• 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: 9.6779 ± 0.0019 Å
• b: 15.962 ± 0.003 Å
• c: 12.006 ± 0.002 Å
• α: 90°
• β: 108.7 ± 0.03°
• γ: 90°
• Cell volume: 1756.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No