Crystallography Open Database

Information card for entry 1568612

Preview

Coordinates	1568612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.714 H9.143 Br1.143 O1.143
Calculated formula	C9.71429 H9.14286 Br1.14286 O1.14286
Title of publication	Atroposelective brominations to access chiral biaryl scaffolds using high-valent Pd-catalysis.
Authors of publication	Linde, Sif T.; Corti, Vasco; Lauridsen, Vibeke H.; Lamhauge, Johannes N.; Jørgensen, Karl Anker; Rezayee, Nomaan M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	13
Pages of publication	3676 - 3681
a	10.6752 ± 0.0002 Å
b	11.971 ± 0.0004 Å
c	12.2865 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1570.13 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0381
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.0319
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
283169 (current)	2023-05-05	cif/ Updating files of 1568611, 1568612 Original log message: Adding full bibliography for 1568611--1568612.cif.	1568612.cif
281675	2023-03-07	cif/ Adding structures of 1568611, 1568612 via cif-deposit CGI script.	1568612.cif