Crystallography Open Database

Information card for entry 4127136

Preview

Structure parameters

Formula	C20 H20 N2 O5
Calculated formula	C20 H20 N2 O5
SMILES	O=C(OC)[C@@](NC(=O)c1ccc(N(=O)=O)cc1)([C@H](c1ccccc1)C=C)C
Title of publication	Ir/Cu Dual Catalysis: Enantio- and Diastereodivergent Access to α,α-Disubstituted α-Amino Acids Bearing Vicinal Stereocenters.
Authors of publication	Huo, Xiaohong; Zhang, Jiacheng; Fu, Jingke; He, Rui; Zhang, Wanbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	7.351 ± 0.0004 Å
b	6.8049 ± 0.0004 Å
c	18.1326 ± 0.0011 Å
α	90°
β	92.015 ± 0.003°
γ	90°
Cell volume	906.48 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.3381
Weighted residual factors for all reflections included in the refinement	0.339
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127136.cif
206142	2018-02-04	cif/ Adding structures of 4127136 via cif-deposit CGI script.	4127136.cif