Crystallography Open Database

Information card for entry 7218900

Preview

Coordinates	7218900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 O2
Calculated formula	C9 H8 O2
SMILES	O1c2c(C(=O)CC1)cccc2
Title of publication	FeCl3and ether mediated direct intramolecular acylation of esters and their application in efficient preparation of xanthone and chromone derivatives
Authors of publication	Jiang, Neng; Li, Su-Yi; Xie, Sai-Sai; Yao, Hequan; Sun, Hongbin; Wang, Xiao-Bing; Kong, Ling-Yi
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	109
Pages of publication	63632
a	8.6255 ± 0.0004 Å
b	6.6197 ± 0.0003 Å
c	13.1658 ± 0.0007 Å
α	90°
β	90.297 ± 0.004°
γ	90°
Cell volume	751.73 ± 0.06 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218900.cif
127884	2014-11-25	cif/ Adding structures of 7218900, 7218901, 7218902 via cif-deposit CGI script.	7218900.cif