Crystallography Open Database

Information card for entry 2311140

Preview

Coordinates	2311140.cif
Original IUCr paper	HTML

Structure parameters

Common name	4,4^1^-(1,2,4-Oxadiazole-3,5-diyl)bis(4,1-phenylene) dibenzoate
Chemical name	4-[5-(4-Benzoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl benzoate
Formula	C28 H18 N2 O5
Calculated formula	C28 H18 N2 O5
SMILES	o1nc(nc1c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
Title of publication	4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate.
Authors of publication	Manjunath, B. C.; Madan Kumar, S.; Vinay Kumar, K. S.; Prabhuswamy, M.; Sadashiva, M. P.; Lokanath, N. K.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 4
Pages of publication	o543
a	21.069 ± 0.018 Å
b	6.063 ± 0.005 Å
c	18.727 ± 0.016 Å
α	90°
β	107.159 ± 0.013°
γ	90°
Cell volume	2286 ± 3 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
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	0.127
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
245612 (current)	2019-12-25	cif/ Adding structures of 2311140 via cif-deposit CGI script.	2311140.cif