Crystallography Open Database

Information card for entry 4503032

Preview

Coordinates	4503032.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(rac)-2-(2-bromophenoxy)propionic acid
Formula	C9 H9 Br O3
Calculated formula	C9 H9 Br O3
SMILES	Brc1c(OC(C(=O)O)C)cccc1
Title of publication	Structural Studies of Racemates and Quasiracemates: Chloro, Bromo, and Methyl Adducts of 2-Phenoxypropionic Acid
Authors of publication	Lineberry, Aaron M.; Benjamin, Ellis T.; Davis, Raymond E.; Kassel, W. Scott; Wheeler, Kraig A.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	612
a	7.4613 ± 0.0002 Å
b	7.747 ± 0.0003 Å
c	16.341 ± 0.0006 Å
α	90°
β	93.693 ± 0.001°
γ	90°
Cell volume	942.59 ± 0.06 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	0.0214
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
179561 (current)	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 4/50/30.	4503032.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503032.cif
41288	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503032, 4503033, 4503034, 4503035, 4503036 via cif-deposit CGI script.	4503032.cif