Crystallography Open Database

Information card for entry 4133925

Preview

Coordinates	4133925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 B O4
Calculated formula	C14 H21 B O4
SMILES	O1C(C(OB1c1cc(OC)c(OC)cc1)(C)C)(C)C
Title of publication	Visible Light-Induced Borylation of C-O, C-N, and C-X Bonds.
Authors of publication	Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; He, Ru; Nguyen, Viet D.; Nguyen, Vu T.; Arman, Hadi D.; Schanze, Kirk S.; Larionov, Oleg V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	3
Pages of publication	1603 - 1613
a	17.8482 ± 0.0004 Å
b	7.0235 ± 0.0002 Å
c	22.7583 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2852.91 ± 0.13 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247535 (current)	2020-02-04	cif/ Updating files of 4133912, 4133913, 4133914, 4133915, 4133916, 4133917, 4133918, 4133919, 4133920, 4133921, 4133922, 4133923, 4133924, 4133925, 4133926, 4133927, 4133928, 4133929, 4133930, 4133931, 4133932, 4133933 Original log message: Adding full bibliography for 4133912--4133933.cif.	4133925.cif
246693	2020-01-11	cif/ Adding structures of 4133925 via cif-deposit CGI script.	4133925.cif