Crystallography Open Database

Information card for entry 4517581

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Structure parameters

Formula	C23 H20 N2
Calculated formula	C23 H20 N2
SMILES	N(Cc1ccccc1)c1ccccc1Cc1cnc2ccccc2c1
Title of publication	Catalytic Conversion of N-Heteroaromatics to Functionalized Arylamines by Merging Hydrogen Transfer and Selective Coupling
Authors of publication	Tan, Zhenda; Ci, Chenggang; Yang, Jian; Wu, Yang; Cao, Liang; Jiang, Huanfeng; Zhang, Min
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	5243
a	7.4417 ± 0.0015 Å
b	9.5742 ± 0.0019 Å
c	13.391 ± 0.003 Å
α	74.82 ± 0.03°
β	87.16 ± 0.03°
γ	74.55 ± 0.03°
Cell volume	887.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517581.cif
250884	2020-04-17	cif/ Adding structures of 4517581 via cif-deposit CGI script.	4517581.cif