Crystallography Open Database

Information card for entry 4505831

Preview

Coordinates	4505831.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-2-(2,4,5-Trichloroanilino)propionic Acid
Formula	C9 H8 Cl3 N O2
Calculated formula	C9 H8 Cl3 N O2
SMILES	Clc1c(N[C@@H](C(=O)O)C)cc(Cl)c(Cl)c1
Title of publication	Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(2,4,5-Trichloroanilino)propanoic Acid and 2-(2,4,5-Trichlorophenoxy)propanoic Acid
Authors of publication	Fomulu, Shella L.; Hendi, Mukta S.; Davis, Raymond E.; Wheeler, Kraig A.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	6
Pages of publication	637
a	6.6692 ± 0.0005 Å
b	7.7834 ± 0.0015 Å
c	21.5744 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1119.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179594 (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 4/50/58.	4505831.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505831.cif
53949	2012-04-20	cif/ Adding structures of 4505831, 4505832, 4505833, 4505834 via cif-deposit CGI script.	4505831.cif