Crystallography Open Database

Information card for entry 7158742

Preview

Coordinates	7158742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H5 B F15 N O S
Calculated formula	C25 H5 B F15 N O S
SMILES	S1C(=[O][B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)Nc2c1cccc2
Title of publication	Catalyst-dependent chemoselective insertion of diazoalkanes into N-HΧ-HΟ-HΧ-O bonds of 2-hydroxybenzothiazoles
Authors of publication	Jin, Lvnan; Zhou, Xuan; Zhao, Yunbo; Guo, Jing; Stephan, Douglas W.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	13.9957 ± 0.0005 Å
b	20.7143 ± 0.0007 Å
c	16.4103 ± 0.0005 Å
α	90°
β	90.911 ± 0.002°
γ	90°
Cell volume	4756.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0378
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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