Crystallography Open Database

Information card for entry 1553230

Preview

Coordinates	1553230.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Wun1m
Formula	C20 H15 N3 O3
Calculated formula	C20 H15 N3 O3
SMILES	O=C1N([C@H]2[C@@H]1[C@@H](c1cc(N(=O)=O)ccc1)C2)c1c2ncccc2ccc1.O=C1N([C@@H]2[C@H]1[C@H](c1cc(N(=O)=O)ccc1)C2)c1c2ncccc2ccc1
Title of publication	Palladium-catalyzed arylation of β-methylene C(sp3)‒H bonds at room temperature: desymmetrization of simple cycloalkyl carboxylic acids
Authors of publication	Nack, W. A.; Wang, B.; Wu, X.; Jiao, R.; He, G.; Chen, G.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	5
Pages of publication	561
a	13.6461 ± 0.0019 Å
b	10.723 ± 0.0015 Å
c	22.268 ± 0.004 Å
α	90°
β	90.915 ± 0.002°
γ	90°
Cell volume	3258 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.159
Residual factor for significantly intense reflections	0.153
Weighted residual factors for significantly intense reflections	0.3373
Weighted residual factors for all reflections included in the refinement	0.3402
Goodness-of-fit parameter for all reflections included in the refinement	2.199
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
233722 (current)	2019-11-23	cif/ Adding structures of 1553230 via cif-deposit CGI script.	1553230.cif