Crystallography Open Database

Information card for entry 4132375

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Structure parameters

Formula	C20 H19 N O4
Calculated formula	C20 H19 N O4
SMILES	O=C(OC)[C@@](N1C(=O)c2ccccc2C1=O)(Cc1ccc(cc1)C)C
Title of publication	Pd(II)-Catalyzed Enantioselective C(sp<sup>3</sup>)-H Arylation of Free Carboxylic Acids.
Authors of publication	Shen, Peng-Xiang; Hu, Liang; Shao, Qian; Hong, Kai; Yu, Jin-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	21
Pages of publication	6545 - 6549
a	10.4618 ± 0.0005 Å
b	6.6429 ± 0.0003 Å
c	12.8407 ± 0.0006 Å
α	90°
β	112.484 ± 0.002°
γ	90°
Cell volume	824.55 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0367
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132375.cif
242358	2019-11-26	cif/ Adding structures of 4132375 via cif-deposit CGI script.	4132375.cif