Crystallography Open Database

Information card for entry 1517391

Preview

Coordinates	1517391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N O
Calculated formula	C23 H17 N O
SMILES	Cc1cc2c(cc1)nc(cc2c1ccccc1)C(=O)c1ccccc1
Title of publication	Povarov-Type Reaction Using Methyl as New Input: Direct Synthesis of Substituted Quinolines by I2-Mediated Formal [3 + 2 + 1] Cycloaddition.
Authors of publication	Gao, Qinghe; Liu, Shan; Wu, Xia; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4582
a	9.1194 ± 0.0012 Å
b	26.295 ± 0.004 Å
c	7.2648 ± 0.001 Å
α	90°
β	99.144 ± 0.002°
γ	90°
Cell volume	1719.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0771
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176729 (current)	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.	1517391.cif
123134	2014-09-06	cif/ Updating files of 1517391 Original log message: Adding full bibliography for 1517391.cif.	1517391.cif
122169	2014-08-18	cif/ Adding structures of 1517391 via cif-deposit CGI script.	1517391.cif