Crystallography Open Database

Information card for entry 4513344

Preview

Coordinates	4513344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br N O2
Calculated formula	C13 H10 Br N O2
SMILES	Brc1cc(Nc2c(C(=O)O)cccc2)ccc1
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	3.8698 ± 0.0001 Å
b	11.1898 ± 0.0005 Å
c	13.2866 ± 0.0009 Å
α	90.577 ± 0.006°
β	91.09 ± 0.006°
γ	98.171 ± 0.007°
Cell volume	569.35 ± 0.05 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.2744
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4513344.cif
139760	2015-06-30	cif/ Adding structures of 4513336, 4513337, 4513338, 4513339, 4513340, 4513341, 4513342, 4513343, 4513344 via cif-deposit CGI script.	4513344.cif