Crystallography Open Database

Information card for entry 4513336

Preview

Coordinates	4513336.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-(3-bromo-2-methylphenyl)anthranilic acid
Chemical name	N-(3-bromo-2-methylphenyl)anthranilic acid
Formula	C14 H12 Br N O2
Calculated formula	C14 H12 Br N O2
SMILES	Brc1cccc(Nc2c(C(=O)O)cccc2)c1C
Title of publication	Structure‒Polymorphism Study of Fenamates: Toward Developing an Understanding of the Polymorphophore
Authors of publication	López-Mejías, Vilmalí; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3955
a	4.8741 ± 0.0002 Å
b	31.8905 ± 0.001 Å
c	8.1176 ± 0.0006 Å
α	90°
β	104.153 ± 0.007°
γ	90°
Cell volume	1223.48 ± 0.12 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
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	0.0968
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.2419
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154564 (current)	2015-09-05	cif/ Updating files of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 Original log message: Adding full bibliography for 4513336--4513344.cif.	4513336.cif
139760	2015-06-30	cif/ Adding structures of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 via cif-deposit CGI script.	4513336.cif