Crystallography Open Database

Information card for entry 1519764

1519763 << 1519764 >> 1519765

Preview

Coordinates	1519764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O5
Calculated formula	C15 H22 N2 O5
SMILES	O=C(N1[C@H](C(=O)OC)[C@@H]2[C@H](C1=O)C2)C(=O)N(C(C)C)C(C)C
Title of publication	Oxalyl amide assisted palladium-catalyzed synthesis of pyrrolidones via carbonylation of γ-C(sp3)‒H bonds of aliphatic amine substrates
Authors of publication	Wang, Chao; Zhang, Li; Chen, Changpeng; Han, Jian; Yao, Yingming; Zhao, Yingsheng
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	4610
a	10.7542 ± 0.0004 Å
b	11.2346 ± 0.0006 Å
c	13.4066 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1619.77 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0536
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
153083 (current)	2015-08-08	cif/ Updating files of 1519764 Original log message: Adding full bibliography for 1519764.cif.	1519764.cif
137019	2015-05-20	cif/ Adding structures of 1519764 via cif-deposit CGI script.	1519764.cif