Crystallography Open Database

Information card for entry 1516766

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Structure parameters

Formula	C26 H22 N2 O
Calculated formula	C26 H22 N2 O
SMILES	O=C(Nc1c2nccc(C/C=C/c3ccccc3)c2ccc1)c1ccccc1C
Title of publication	Iron-Catalyzed, Chelation-Induced Remote C-H Allylation of Quinolines via 8-Amido Assistance.
Authors of publication	Cong, Xuefeng; Zeng, Xiaoming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3716
a	7.4266 ± 0.0009 Å
b	8.8041 ± 0.0011 Å
c	15.597 ± 0.002 Å
α	95.741 ± 0.001°
β	95.028 ± 0.002°
γ	105.542 ± 0.002°
Cell volume	970.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0402
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516766.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.	1516766.cif
121374	2014-08-05	cif/ Updating files of 1516766, 1516767 Original log message: Adding full bibliography for 1516766--1516767.cif.	1516766.cif
118863	2014-07-02	cif/ Adding structures of 1516766 via cif-deposit CGI script.	1516766.cif