Information card for entry 1553622

Structure parameters

• Formula: C23 H30 N4 O2 Si
• Calculated formula: C23 H30 N4 O2 Si
• SMILES: n1(nnc(c1c1ccccc1)[Si](C(C)C)(C(C)C)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: 15.6516 ± 0.0005 Å
• b: 14.7041 ± 0.0004 Å
• c: 20.8303 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4793.9 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No