Crystallography Open Database

Information card for entry 7217238

Preview

Coordinates	7217238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 O3
Calculated formula	C13 H10 O3
SMILES	C(=O)c1c(cc(cc1)OCC#C)OCC#C
Title of publication	Studies on the synthesis of sugar triazole based ligand for protein and DNA binding
Authors of publication	Hemamalini, Arasappan; Mohan das, Thangamuthu
Journal of publication	RSC Advances
Year of publication	2014
a	4.9212 ± 0.0006 Å
b	16.858 ± 0.002 Å
c	13.4277 ± 0.0017 Å
α	90°
β	98.252 ± 0.005°
γ	90°
Cell volume	1102.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0667
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
180503 (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 7/21/72.	7217238.cif
120937	2014-07-30	cif/ Adding structures of 7217237, 7217238 via cif-deposit CGI script.	7217238.cif