Crystallography Open Database

Information card for entry 8102209

Preview

Coordinates	8102209.cif
External links	ChemSpider

Structure parameters

Chemical name	methyl quinoline-2-carboxylate
Formula	C11 H9 N O2
Calculated formula	C11 H9 N O2
SMILES	O(C(=O)c1nc2ccccc2cc1)C
Title of publication	Crystal structure of methyl quinoline-2-carboxylate, C11H9NO2
Authors of publication	Lin-Hai Jing; Da-Bin Qin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	1
Pages of publication	35
a	3.8656 ± 0.0001 Å
b	10.4402 ± 0.0005 Å
c	22.218 ± 0.0007 Å
α	90°
β	90.432 ± 0.001°
γ	90°
Cell volume	896.64 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0368
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102209.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102209.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102209.cif
12948	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102209 via cif-deposit CGI script.	8102209.cif