Crystallography Open Database

Information card for entry 1504544

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Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	N#C/C(=C(c1ccccc1)\c1ccc(OC)cc1)c1ccccc1
Title of publication	Palladium-catalyzed three-component arylcyanation of internal alkynes with aryl bromides and K4[Fe(CN)6].
Authors of publication	Cheng, Yi-nan; Duan, Zheng; Yu, Liujian; Li, Zhongxian; Zhu, Yu; Wu, Yangjie
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	901 - 904
a	9.6567 ± 0.0019 Å
b	10.19 ± 0.002 Å
c	17.949 ± 0.004 Å
α	90°
β	92.18 ± 0.03°
γ	90°
Cell volume	1764.9 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504544.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504544.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504544.cif
42158	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504544 via cif-deposit CGI script.	1504544.cif