Crystallography Open Database

Information card for entry 1512371

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Structure parameters

Formula	C17 H15 N
Calculated formula	C17 H15 N
SMILES	Cc1ccc(cc1)c1cnc2c(c1)cc(cc2)C
Title of publication	Aerobic Synthesis of Substituted Quinoline from Aldehyde and Aniline: Copper-Catalyzed Intermolecular C–H Active and C–C Formative Cyclization
Authors of publication	Yan, Rulong; Liu, Xingxing; Pan, Congming; Zhou, Xiaoqiang; Li, Xiaoni; Kang, Xing; Huang, Guosheng
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4876
a	17.1022 ± 0.0007 Å
b	7.4395 ± 0.0003 Å
c	20.7424 ± 0.001 Å
α	90°
β	98.282 ± 0.004°
γ	90°
Cell volume	2611.6 ± 0.2 Å³
Cell temperature	295.4 ± 0.4 K
Ambient diffraction temperature	295.4 ± 0.4 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 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.	1512371.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.	1512371.cif
89142	2013-10-09	cif/ Adding structures of 1512371 via cif-deposit CGI script.	1512371.cif