Crystallography Open Database

Information card for entry 7243249

Preview

Coordinates	7243249.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-(tert-butyldimethylsilyloxy)-7-chloro-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole
Formula	C14 H24 B Cl O3 Si2
Calculated formula	C14 H24 B Cl O3 Si2
SMILES	Clc1c(O[Si](C(C)(C)C)(C)C)ccc2c1[Si](OB2O)(C)C
Title of publication	Development of structurally extended benzosiloxaboroles ‒ synthesis and in vitro biological evaluation
Authors of publication	Pacholak, P.; Krajewska, J.; Wińska, P.; Dunikowska, J.; Gogowska, U.; Mierzejewska, J.; Durka, K.; Woźniak, K.; Laudy, A. E.; Luliński, S.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	41
Pages of publication	25104 - 25121
a	7.7496 ± 0.0003 Å
b	21.2931 ± 0.0004 Å
c	11.3262 ± 0.0006 Å
α	90°
β	96.315 ± 0.006°
γ	90°
Cell volume	1857.63 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267692 (current)	2021-07-22	cif/ Adding structures of 7243249, 7243250, 7243251, 7243252, 7243253, 7243254, 7243255 via cif-deposit CGI script.	7243249.cif