Crystallography Open Database

Information card for entry 1564611

Preview

Coordinates	1564611.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-(methylthio)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazo[1,2-b]pyrazole
Formula	C12 H21 N3 O S Si
Calculated formula	C12 H21 N3 O S Si
SMILES	S(c1cnn2c1n(cc2)COCC[Si](C)(C)C)C
Title of publication	Selective functionalization of the 1H-imidazo[1,2-b]pyrazole scaffold. A new potential non-classical isostere of indole and a precursor of push‒pull dyes
Authors of publication	Schwärzer, Kuno; Rout, Saroj K.; Bessinger, Derya; Lima, Fabio; Brocklehurst, Cara E.; Karaghiosoff, Konstantin; Bein, Thomas; Knochel, Paul
Journal of publication	Chemical Science
Year of publication	2021
a	15.4782 ± 0.0012 Å
b	8.4222 ± 0.0007 Å
c	12.5728 ± 0.0009 Å
α	90°
β	102.656 ± 0.008°
γ	90°
Cell volume	1599.2 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269091 (current)	2021-09-11	cif/ Adding structures of 1564611 via cif-deposit CGI script.	1564611.cif