Crystallography Open Database

Information card for entry 4513337

Preview

Coordinates	4513337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N O2
Calculated formula	C14 H12 Br N O2
SMILES	N(c1c(C(=O)O)cccc1)c1cccc(Br)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	3.8903 ± 0.0001 Å
b	22.1951 ± 0.0004 Å
c	14.3302 ± 0.001 Å
α	90°
β	94.991 ± 0.007°
γ	90°
Cell volume	1232.66 ± 0.1 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
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	0.0371
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.54178 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.	4513337.cif
139760	2015-06-30	cif/ Adding structures of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 via cif-deposit CGI script.	4513337.cif