Crystallography Open Database

Information card for entry 4133920

Preview

Coordinates	4133920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 I N O4
Calculated formula	C18 H22 I N O4
SMILES	Ic1cc(c2NC(=O)[C@@]3(c2c1)CCO[C@@]3(CC)CC(=O)OC)CC.Ic1cc(c2NC(=O)[C@]3(c2c1)CCO[C@]3(CC)CC(=O)OC)CC
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	14.7645 ± 0.0004 Å
b	7.7901 ± 0.0002 Å
c	16.2371 ± 0.0004 Å
α	90°
β	107.458 ± 0.002°
γ	90°
Cell volume	1781.52 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0338
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	4133920.cif
246688	2020-01-11	cif/ Adding structures of 4133920 via cif-deposit CGI script.	4133920.cif