Crystallography Open Database

Information card for entry 1544423

Preview

Coordinates	1544423.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ZL-04171
Formula	C12 H12 F N O3
Calculated formula	C12 H12 F N O3
SMILES	F[C@@H]([C@]1(OC(=O)N(C1=O)c1ccccc1)C)C.F[C@H]([C@@]1(OC(=O)N(C1=O)c1ccccc1)C)C
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	5.6649 ± 0.0004 Å
b	19.698 ± 0.002 Å
c	20.708 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2310.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1291
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
188912 (current)	2016-12-05	cif/ Updating files of 1544423, 1544424 Original log message: Adding full bibliography for 1544423--1544424.cif.	1544423.cif
187707	2016-11-01	cif/ Adding structures of 1544423 via cif-deposit CGI script.	1544423.cif