Crystallography Open Database

Information card for entry 1570724

Preview

Coordinates	1570724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Br N2 O2 S
Calculated formula	C22 H23 Br N2 O2 S
Title of publication	Enantioselective nickel-catalyzed Mizoroki-Heck cyclizations of amide electrophiles.
Authors of publication	Bulger, Ana S.; Nasrallah, Daniel J.; Tena Meza, Arismel; Garg, Neil K.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2593 - 2600
a	9.5459 ± 0.0002 Å
b	19.1854 ± 0.0005 Å
c	11.5679 ± 0.0003 Å
α	90°
β	93.009 ± 0.001°
γ	90°
Cell volume	2115.65 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290130 (current)	2024-03-04	cif/ Updating files of 1570724 Original log message: Adding full bibliography for 1570724.cif.	1570724.cif
288954	2024-01-09	cif/ Adding structures of 1570724 via cif-deposit CGI script.	1570724.cif