Crystallography Open Database

Information card for entry 4135456

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Structure parameters

Formula	C22 H21 I N2 O
Calculated formula	C22 H21 I N2 O
SMILES	Ic1ccc(N2C(=O)C[C@@H]2[C@@H](CC)Cc2ccccc2)c2ncccc12
Title of publication	Enantioselective Alkylamination of Unactivated Alkenes under Copper Catalysis
Authors of publication	Bai, Zibo; Zhang, Heng; Wang, Hao; Yu, Hanrui; Chen, Gong; He, Gang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	7.4768 ± 0.0002 Å
b	8.769 ± 0.0002 Å
c	14.5437 ± 0.0003 Å
α	90°
β	97.775 ± 0.002°
γ	90°
Cell volume	944.78 ± 0.04 Å³
Cell temperature	133.15 K
Ambient diffraction temperature	133.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4135456.cif
260303	2021-01-01	cif/ Adding structures of 4135456 via cif-deposit CGI script.	4135456.cif