Crystallography Open Database

Information card for entry 1544424

Preview

Coordinates	1544424.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	zl-i-04151
Formula	C16 H12 F N O3
Calculated formula	C16 H12 F N O3
SMILES	FC1(OC(=O)N(C1=O)c1ccccc1)Cc1ccccc1
Title of publication	High-Valent Palladium-Promoted Formal Wagner-Meerwein Rearrangement.
Authors of publication	Wu, Hongmiao; Yang, Bin; Zhu, Lin; Lu, Ronghua; Li, Guigen; Lu, Hongjian
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	5804
a	8.5173 ± 0.0009 Å
b	5.5799 ± 0.0006 Å
c	28.549 ± 0.003 Å
α	90°
β	95.813 ± 0.001°
γ	90°
Cell volume	1349.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1656
Residual factor for significantly intense reflections	0.1117
Weighted residual factors for significantly intense reflections	0.2685
Weighted residual factors for all reflections included in the refinement	0.2946
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
188912 (current)	2016-12-05	cif/ Updating files of 1544423, 1544424 Original log message: Adding full bibliography for 1544423--1544424.cif.	1544424.cif
187708	2016-11-01	cif/ Adding structures of 1544424 via cif-deposit CGI script.	1544424.cif