Crystallography Open Database

Information card for entry 4133922

Preview

Coordinates	4133922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 B N O3
Calculated formula	C22 H26 B N O3
SMILES	O1C(C(OB1c1ccc(cc1)CC(=O)N1c2c(cccc2)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	9.1074 ± 0.0006 Å
b	10.4748 ± 0.0006 Å
c	11.1129 ± 0.0007 Å
α	90.07 ± 0.005°
β	103.031 ± 0.005°
γ	112.623 ± 0.006°
Cell volume	948.81 ± 0.11 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4133922.cif
246690	2020-01-11	cif/ Adding structures of 4133922 via cif-deposit CGI script.	4133922.cif