Crystallography Open Database

Information card for entry 1568672

Preview

Coordinates	1568672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 B2 Br2 N O
Calculated formula	C30 H31 B2 Br2 N O
SMILES	Br[B]1(Br)OB2c3cccc4c3c(c3c2c2[N]1(CCCc2cc3)CC(C)(C)C)ccc4.c1ccccc1
Title of publication	Amides as modifiable directing groups in electrophilic borylation.
Authors of publication	Iqbal, Saqib A.; Uzelac, Marina; Nawaz, Ismat; Wang, Zhongxing; Jones, T. Harri; Yuan, Kang; Millet, Clement R. P.; Nichol, Gary S.; Chotana, Ghayoor Abbas; Ingleson, Michael J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	14
Pages of publication	3865 - 3872
a	9.8358 ± 0.0001 Å
b	11.6082 ± 0.0001 Å
c	22.5888 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2579.1 ± 0.04 Å³
Cell temperature	119.99 ± 0.17 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
283178 (current)	2023-05-05	cif/ Updating files of 1568667, 1568668, 1568669, 1568670, 1568671, 1568672 Original log message: Adding full bibliography for 1568667--1568672.cif.	1568672.cif
281894	2023-03-16	cif/ Adding structures of 1568667, 1568668, 1568669, 1568670, 1568671, 1568672 via cif-deposit CGI script.	1568672.cif