Information card for entry 7157469

Structure parameters

• Chemical name: 6ea
• Formula: C28 H23 N3 S
• Calculated formula: C28 H23 N3 S
• SMILES: c1(c(c2ccccc2)nnn1C(c1ccccc1)c1ccccc1)SCc1ccccc1
• 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: 13.151 ± 0.003 Å
• b: 18.198 ± 0.004 Å
• c: 19.461 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4657.4 ± 1.8 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: 0.0923
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No