Crystallography Open Database

Information card for entry 4030328

Preview

Coordinates	4030328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O5
Calculated formula	C14 H18 N2 O5
SMILES	c1(c(cc(cc1)N(=O)=O)CC(=O)OC)C(=O)NC(C)(C)C
Title of publication	Ir(III)-Catalyzed Aromatic C-H Bond Functionalization via Metal Carbene Migratory Insertion.
Authors of publication	Xia, Ying; Liu, Zhen; Feng, Sheng; Zhang, Yan; Wang, Jianbo
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	223
a	17.6047 ± 0.0009 Å
b	17.8743 ± 0.001 Å
c	9.7826 ± 0.0005 Å
α	90°
β	100.979 ± 0.005°
γ	90°
Cell volume	3022 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030328.cif
130722	2015-02-04	cif/ Updating files of 4030327, 4030328, 4030329 Original log message: Adding full bibliography for 4030327--4030329.cif.	4030328.cif
128666	2014-12-13	cif/ Adding structures of 4030328 via cif-deposit CGI script.	4030328.cif