Crystallography Open Database

Information card for entry 2311398

Preview

Coordinates	2311398.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(Benzofuran-2-yl)-2-oxoethyl 2-methoxybenzoate
Formula	C18 H14 O5
Calculated formula	C18 H14 O5
SMILES	o1c2ccccc2cc1C(=O)COC(=O)c1c(OC)cccc1
Title of publication	Steric repulsion and supra-molecular assemblies <i>via</i> a two-dimensional plate by C-H⋯O hydrogen bonds in two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates.
Authors of publication	Then, Li Yee; Chidan Kumar, C. S.; Kwong, Huey Chong; Win, Yip-Foo; Mah, Siau Hui; Quah, Ching Kheng; Naveen, S.; Warad, Ismail
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 8
Pages of publication	1227 - 1231
a	7.4094 ± 0.0003 Å
b	9.7566 ± 0.0004 Å
c	10.5832 ± 0.0005 Å
α	83.43 ± 0.001°
β	71.808 ± 0.001°
γ	87.265 ± 0.001°
Cell volume	721.99 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
245852 (current)	2019-12-25	cif/ Adding structures of 2311397, 2311398 via cif-deposit CGI script.	2311398.cif