Crystallography Open Database

Information card for entry 2238841

Preview

Coordinates	2238841.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Chloro-3-methylphenyl quinoline-2-carboxylate
Formula	C17 H12 Cl N O2
Calculated formula	C17 H12 Cl N O2
SMILES	O=C(c1ccc2c(n1)cccc2)Oc1ccc(c(c1)C)Cl
Title of publication	4-Chloro-3-methylphenyl quinoline-2-carboxylate
Authors of publication	Fazal, E.; Kaur, Manpreet; Sudha, B. S.; Nagarajan, S.; Jasinski, Jerry P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1842 - o1843
a	7.75379 ± 0.00016 Å
b	11.9658 ± 0.0003 Å
c	14.9005 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1382.47 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238841.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238841.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238841.cif
92053	2014-01-12	cif/ Adding structures of 2238841 via cif-deposit CGI script.	2238841.cif