Crystallography Open Database

Information card for entry 4514027

Preview

Coordinates	4514027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 N3 O3
Calculated formula	C15 H23 N3 O3
SMILES	c1(ccccn1)C(C)(C)NC(=O)CC(C)NC(=O)OCC
Title of publication	Palladium-Catalyzed Direct Intermolecular Amination of Unactivated Methylene C(sp3)‒H Bonds with Azodiformates via Bidentate-Chelation Assistance
Authors of publication	Bai, He-Yuan; Ma, Zhi-Gang; Yi, Min; Lin, Jun-Bing; Zhang, Shu-Yu
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	2042
a	16.5344 ± 0.0008 Å
b	9.4279 ± 0.0005 Å
c	20.9981 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3273.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
193397 (current)	2017-03-04	cif/ Updating files of 4514027 Original log message: Adding full bibliography for 4514027.cif.	4514027.cif
192166	2017-02-16	cif/ Adding structures of 4514027 via cif-deposit CGI script.	4514027.cif