Crystallography Open Database

Information card for entry 2238641

Preview

Coordinates	2238641.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-[(4'-Ethoxycarbonyl-[1,1'-biphenyl]-4-yl)oxy]hexanoic acid
Formula	C21 H24 O5
Calculated formula	C21 H24 O5
SMILES	CCOC(=O)c1ccc(cc1)c1ccc(cc1)OCCCCCC(=O)O
Title of publication	6-[(4'-Ethoxycarbonyl-[1,1'-biphenyl]-4-yl)oxy]hexanoic acid
Authors of publication	López-Velázquez, Delia; Mendoza, Angel
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1588
a	9.111 ± 0.002 Å
b	14.753 ± 0.003 Å
c	14.427 ± 0.002 Å
α	90°
β	100.785 ± 0.014°
γ	90°
Cell volume	1904.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238641.cif
89583	2013-11-06	cif/ Adding structures of 2238641 via cif-deposit CGI script.	2238641.cif