Crystallography Open Database

Information card for entry 4501189

Preview

Structure parameters

Formula	C13 H12 N2 O2
Calculated formula	C13 H12 N2 O2
SMILES	OC(=O)c1c(Nc2ccc(cc2)C)nccc1
Title of publication	Neutral and Zwitterionic Polymorphs of 2-(p-Tolylamino)nicotinic Acid
Authors of publication	Nath, Naba K.; Kumar, S. Sudalai; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4594
a	11.038 ± 0.01 Å
b	9.067 ± 0.008 Å
c	11.392 ± 0.01 Å
α	90°
β	101.86 ± 0.014°
γ	90°
Cell volume	1115.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0648
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501189.cif
179542	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11.	4501189.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501189.cif
34797	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501189 via cif-deposit CGI script.	4501189.cif