Crystallography Open Database

Information card for entry 4118389

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Structure parameters

Formula	C21 H17 N O
Calculated formula	C21 H17 N O
SMILES	c1ccccc1C1=NCC(c2ccccc2)(c2ccccc2)O1
Title of publication	Copper-Catalyzed Aerobic Aliphatic C-H Oxygenation Directed by an Amidine Moiety
Authors of publication	Yi-Feng Wang; Hui Chen; Xu Zhu; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11980 - 11983
a	10.4455 ± 0.0003 Å
b	10.4752 ± 0.0003 Å
c	29.5012 ± 0.001 Å
α	100.05 ± 0.002°
β	99.953 ± 0.002°
γ	90.017 ± 0.002°
Cell volume	3129.07 ± 0.17 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118389.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118389.cif
75914	2013-03-13	cif/ Adding structures of 4118389 via cif-deposit CGI script.	4118389.cif