Crystallography Open Database

Information card for entry 7243252

Preview

Coordinates	7243252.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7-Chloro-6-(phenylsulfonyloxy)-1,1-dimethyl-3-hydroxybenzo-1,2,3-siloxaborole
Formula	C14 H14 B Cl O5 S Si
Calculated formula	C14 H14 B Cl O5 S Si
SMILES	Clc1c2[Si](OB(O)c2ccc1OS(=O)(=O)c1ccccc1)(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	11.1357 ± 0.0001 Å
b	7.9341 ± 0.0001 Å
c	18.6956 ± 0.0002 Å
α	90°
β	93.418 ± 0.001°
γ	90°
Cell volume	1648.85 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0304
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7243252.cif