Crystallography Open Database

Information card for entry 7707204

Preview

Coordinates	7707204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 B2 N2 O4
Calculated formula	C20 H30 B2 N2 O4
SMILES	B1(N2C=CC3C(=C2)C=CN(B2OC(C)(C)C(C)(C)O2)C=3)OC(C)(C)C(C)(C)O1
Title of publication	Mechanistic insights into the dearomative diborylation of pyrazines: a radical or non-radical process?
Authors of publication	Gao, Liuzhou; Zhang, Hanyin; Liu, Xueting; Wang, Guoqiang; Li, Shuhua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	20
Pages of publication	6982 - 6990
a	15.7142 ± 0.0011 Å
b	11.0458 ± 0.0008 Å
c	12.8792 ± 0.0009 Å
α	90°
β	107.916 ± 0.003°
γ	90°
Cell volume	2127.1 ± 0.3 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	5
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	0.0466
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266031 (current)	2021-06-05	cif/ Updating files of 7707204 Original log message: Adding full bibliography for 7707204.cif.	7707204.cif
264608	2021-04-28	cif/ Adding structures of 7707204 via cif-deposit CGI script.	7707204.cif