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Information card for entry 1553622
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Coordinates | 1553622.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H30 N4 O2 Si |
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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 Å3 |
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 |
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