Crystallography Open Database

Information card for entry 7248322

Preview

Coordinates	7248322.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-((5,7-difluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)thio)propanenitrile
Formula	C11 H12 B F2 N O2 S Si
Calculated formula	C11 H12 B F2 N O2 S Si
Title of publication	Exploiting thiol-functionalized benzosiloxaboroles for achieving diverse substitution patterns – synthesis, characterization and biological evaluation of promising antibacterial agents
Authors of publication	Nowicki, Krzysztof; Krajewska, Joanna; Stępniewski, Tomasz; Wielechowska, Monika; Wińska, Patrycja; Kaczmarczyk, Anna; Korpowska, Julia; Selent, Jana; Marek-Urban, Paulina H.; Durka, Krzysztof; Wozniak, Krzysztof; Laudy, Agnieszka E.; Luliński, Sergiusz
Journal of publication	RSC Medicinal Chemistry
Year of publication	2024
a	8.7169 ± 0.0003 Å
b	7.4368 ± 0.0003 Å
c	10.3692 ± 0.0003 Å
α	90°
β	103.038 ± 0.003°
γ	90°
Cell volume	654.86 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	8
Space group number	6
Hermann-Mauguin space group symbol	P 1 m 1
Hall space group symbol	P -2y
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
290568 (current)	2024-03-21	cif/ Adding structures of 7248318, 7248319, 7248320, 7248321, 7248322, 7248323, 7248324, 7248325, 7248326, 7248327, 7248328, 7248329, 7248330, 7248331 via cif-deposit CGI script.	7248322.cif