Crystallography Open Database

Information card for entry 4030327

Preview

Structure parameters

Formula	C20 H23 N O5
Calculated formula	C20 H23 N O5
SMILES	c1(c(cc2ccccc2c1)C(=O)NC(C)(C)C)C(C(=O)OC)C(=O)OC
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	13.407 ± 0.001 Å
b	15.6938 ± 0.001 Å
c	8.8651 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1865.3 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030327.cif
178482	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.	4030327.cif
130722	2015-02-04	cif/ Updating files of 4030327, 4030328, 4030329 Original log message: Adding full bibliography for 4030327--4030329.cif.	4030327.cif
128665	2014-12-13	cif/ Adding structures of 4030327 via cif-deposit CGI script.	4030327.cif