Crystallography Open Database

Information card for entry 4123303

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Structure parameters

Formula	C21 H19 N O
Calculated formula	C21 H19 N O
SMILES	O=C(NCc1c(C(=C)c2cc3c(cc2)cccc3)cccc1)C
Title of publication	Pd-Catalyzed Intramolecular C-N Bond Cleavage, 1,4-Migration, sp(3) C-H Activation, and Heck Reaction: Four Controllable Diverse Pathways Depending on the Judicious Choice of the Base and Ligand.
Authors of publication	Wang, Min; Zhang, Xiang; Zhuang, Yu-Xuan; Xu, Yun-He; Loh, Teck-Peng
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150115112743003
a	9.0641 ± 0.0007 Å
b	8.8761 ± 0.0005 Å
c	42.95 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3455.5 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1436
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
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.	4123303.cif
179035	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123303.cif
129878	2015-01-17	cif/ Adding structures of 4123303 via cif-deposit CGI script.	4123303.cif