Crystallography Open Database

Information card for entry 1549404

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Structure parameters

Formula	C22 H20 N4 O2
Calculated formula	C22 H20 N4 O2
SMILES	O1C(=N[C@H](C1)C)c1c(NC(=O)c2c(N)cc(cc2)c2ccccn2)cccc1
Title of publication	Copper mediated C-H amination with oximes: en route to primary anilines.
Authors of publication	Xu, Lin-Lin; Wang, Xing; Ma, Biao; Yin, Ming-Xing; Lin, Hai-Xia; Dai, Hui-Xiong; Yu, Jin-Quan
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	23
Pages of publication	5160 - 5164
a	12.646 ± 0.002 Å
b	8.4619 ± 0.0016 Å
c	17.452 ± 0.003 Å
α	90°
β	90.459 ± 0.005°
γ	90°
Cell volume	1867.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549404.cif
228829	2019-11-17	cif/ Updating files of 1549403, 1549404 Original log message: Adding full bibliography for 1549403--1549404.cif.	1549404.cif
207759	2018-05-14	cif/ Adding structures of 1549403, 1549404 via cif-deposit CGI script.	1549404.cif