Crystallography Open Database

Information card for entry 4509257

Preview

Coordinates	4509257.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[4-[2-(4-chlorobenzamide)ethyl]phenoxy]-2-methylpropanoic acid
Formula	C19 H20 Cl N O4
Calculated formula	C19 H20 Cl N O4
SMILES	c1(ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C)(C)C(=O)O)Cl
Title of publication	Concomitant Polymorphs of the Antihyperlipoproteinemic Bezafibrate
Authors of publication	Lemmerer, Andreas; Báthori, Nikoletta B.; Esterhuysen, Catharine; Bourne, Susan A.; Caira, Mino R.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	6
Pages of publication	2646
a	10.3118 ± 0.0004 Å
b	17.6601 ± 0.0014 Å
c	19.7133 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3589.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.102
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179628 (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 4/50/92.	4509257.cif
97184	2014-01-29	cif/ Adding structures of 4509257, 4509258 via cif-deposit CGI script.	4509257.cif