Crystallography Open Database

Information card for entry 4134058

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Structure parameters

Formula	C26 H21 N3 O
Calculated formula	C26 H21 N3 O
SMILES	O(c1c(c2n(nnc2c2ccccc2)Cc2ccccc2)c2c(cc1)cccc2)C
Title of publication	Intermolecular Palladium(0)-Catalyzed Atropo-enantioselective C-H Arylation of Heteroarenes.
Authors of publication	Nguyen, Qui-Hien; Guo, Shu-Min; Royal, Titouan; Baudoin, Olivier; Cramer, Nicolai
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	7.90611 ± 0.00007 Å
b	11.94278 ± 0.0001 Å
c	20.962 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1979.25 ± 0.03 Å³
Cell temperature	139.99 ± 0.1 K
Ambient diffraction temperature	139.99 ± 0.1 K
Number of distinct elements	4
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	0.0294
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	4134058.cif
247292	2020-01-29	cif/ Adding structures of 4134058 via cif-deposit CGI script.	4134058.cif