Crystallography Open Database

Information card for entry 1545687

Preview

Coordinates	1545687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JLH-3-168
Chemical name	JLH-3-168
Formula	C23 H20 Br2 N2 Ni O2
Calculated formula	C23 H20 Br2 N2 Ni O2
SMILES	Br[Ni]1([N]2[C@H]3[C@@H](OC=2C2(C4O[C@@H]5[C@H]([N]1=4)c1c(cccc1)C5)CC2)Cc1c3cccc1)Br
Title of publication	Nickel-Catalyzed Enantioselective Cross-Coupling of N-Hydroxyphthalimide Esters with Vinyl Bromides.
Authors of publication	Suzuki, Naoyuki; Hofstra, Julie L.; Poremba, Kelsey E.; Reisman, Sarah E.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2150 - 2153
a	9.4823 ± 0.0006 Å
b	9.4823 ± 0.0006 Å
c	24.418 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2195.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
196176 (current)	2017-05-05	cif/ Updating files of 1545687 Original log message: Adding full bibliography for 1545687.cif.	1545687.cif
195219	2017-04-06	cif/ Adding structures of 1545687 via cif-deposit CGI script.	1545687.cif