Crystallography Open Database

Information card for entry 7206702

7206701 << 7206702 >> 7206703

Preview

Coordinates	7206702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O3
Calculated formula	C23 H22 O3
SMILES	O(c1cc(cc(OCc2ccccc2)c1C(=O)C)C)Cc1ccccc1
Title of publication	Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses
Authors of publication	Seth, Saikat Kumar; Sarkar, Debayan; Roy, Amalesh; Kar, Tanusree
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6728
a	8.149 ± 0.004 Å
b	8.793 ± 0.003 Å
c	12.745 ± 0.003 Å
α	92.07 ± 0.002°
β	95.979 ± 0.003°
γ	92.462 ± 0.002°
Cell volume	906.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0511
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180398 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67.	7206702.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206702.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206702.cif
29988	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206700, 7206701, 7206702, 7206703 via cif-deposit CGI script.	7206702.cif