Crystallography Open Database

Information card for entry 4119570

4119569 << 4119570 >> 4119571

Preview

Structure parameters

Formula	C35 H30 Fe N4 O4
Calculated formula	C35 H30 Fe N4 O4
SMILES	[Fe]123([O]=C(O1)C)(n1c(c4c(c1=CC1OC[C@H]([N]3=1)c1ccccc1)cccc4)=CC1OC[C@H]([N]2=1)c1ccccc1)[n]1ccccc1
Title of publication	Enantioselective Iron-Catalyzed Azidation of β-Keto Esters and Oxindoles
Authors of publication	Qing-Hai Deng; Tim Bleith; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5356 - 5359
a	9.06579 ± 0.00011 Å
b	10.63399 ± 0.00013 Å
c	30.8521 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2974.31 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0485
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119570.cif
178966	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119570.cif
103730	2014-03-06	cif/ Adding structures of 4119570 via cif-deposit CGI script.	4119570.cif