Information card for entry 1553623

Structure parameters

• Formula: C20 H21 N5 O2 Si
• Calculated formula: C20 H21 N5 O2 Si
• SMILES: n1(nnc(c1c1cn(c2ccccc12)C)[Si](C)(C)C)c1ccc(cc1)N(=O)=O
• Title of publication: Regioselective Zn(OAc)2-catalyzed azide–alkyne cycloaddition in water: the green click-chemistry
• Authors of publication: Morozova, Maria A.; Yusubov, Mekhman S.; Kratochvil, Bohumil; Eigner, Václav; Bondarev, Alexander A.; Yoshimura, Akira; Saito, Akio; Zhdankin, Viktor V.; Trusova, Marina E.; Postnikov, Pavel S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 978
• a: 9.4684 ± 0.0003 Å
• b: 10.4692 ± 0.0004 Å
• c: 12.771 ± 0.0004 Å
• α: 96.2634 ± 0.0012°
• β: 95.7478 ± 0.0012°
• γ: 113.644 ± 0.0011°
• Cell volume: 1138.27 ± 0.07 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1317
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No