Crystallography Open Database

Information card for entry 1553623

Preview

Coordinates	1553623.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
235218 (current)	2019-11-23	cif/ Adding structures of 1553622, 1553623, 1553624, 1553625 via cif-deposit CGI script.	1553623.cif