Crystallography Open Database

Information card for entry 4133530

Preview

Coordinates	4133530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl Fe N3 O
Calculated formula	C23 H24 Cl Fe N3 O
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)c1nnn(c1)[C@](CCc1ccccc1)(CCl)CO
Title of publication	Catalytic Regio- and Enantioselective Haloazidation of Allylic Alcohols.
Authors of publication	Seidl, Frederick J.; Min, Chang; Lopez, Jovan A.; Burns, Noah Z.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	46
Pages of publication	15646 - 15650
a	7.2168 ± 0.0002 Å
b	10.3152 ± 0.0003 Å
c	14.2483 ± 0.0004 Å
α	90°
β	95.891 ± 0.002°
γ	90°
Cell volume	1055.08 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.053
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243295 (current)	2019-11-26	cif/ Adding structures of 4133530 via cif-deposit CGI script.	4133530.cif