Crystallography Open Database

Information card for entry 2107996

Preview

Coordinates	2107996.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(2,3-dimethylphenyl)aminobenzoic acid 2-methylpyridine solvate form I
Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
SMILES	O=C(O)c1c(Nc2c(c(ccc2)C)C)cccc1.n1c(cccc1)C
Title of publication	Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation
Authors of publication	Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	6
Pages of publication	836 - 845
a	7.6021 ± 0.0015 Å
b	8.4538 ± 0.0017 Å
c	15.375 ± 0.003 Å
α	88.99 ± 0.03°
β	84.05 ± 0.03°
γ	64.75 ± 0.03°
Cell volume	888.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
188930 (current)	2016-12-06	cif/ Updating files of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 Original log message: Adding full bibliography for 2107996--2108002.cif.	2107996.cif
188016	2016-11-08	cif/ hkl/ Adding structures of 2107996, 2107997, 2107998, 2107999, 2108000, 2108001, 2108002 via cif-deposit CGI script.	2107996.cif