Crystallography Open Database

Information card for entry 4503036

Preview

Coordinates	4503036.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-2-(2-bromophenoxy)propionic acid/(S)-2-(2-methyl)propionic acid
Formula	C19 H21 Br O6
Calculated formula	C19 H21 Br O6
SMILES	OC(=O)[C@@H](Oc1c(cccc1)C)C.Brc1c(O[C@@H](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	11.1927 ± 0.0002 Å
b	11.1966 ± 0.0002 Å
c	31.0565 ± 0.0006 Å
α	90°
β	90.32 ± 0.001°
γ	90°
Cell volume	3891.95 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4503036.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503036.cif
41288	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503032, 4503033, 4503034, 4503035, 4503036 via cif-deposit CGI script.	4503036.cif