Crystallography Open Database

Information card for entry 1566139

Preview

Coordinates	1566139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl2 O4
Calculated formula	C22 H16 Cl2 O4
SMILES	c1(cccc2C(c3cccc(c3C(=O)c12)Cl)(c1cc(cc(c1)OC)OC)O)Cl
Title of publication	1,8,10-Trisubstituted anthracenyl hydrocarbons: Towards versatile scaffolds for multiple-H-bonded recognition arrays
Authors of publication	Forensi, Silvia; Stopin, Antoine; de Leo, Federica; Wouters, Johan; Bonifazi, Davide
Journal of publication	Tetrahedron
Year of publication	2020
Journal volume	76
Journal issue	51
Pages of publication	131299
a	7.3773 ± 0.0008 Å
b	20.523 ± 0.003 Å
c	12.5623 ± 0.0019 Å
α	90°
β	102.694 ± 0.014°
γ	90°
Cell volume	1855.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1134
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
272250 (current)	2022-01-26	cif/ Adding structures of 1566137, 1566138, 1566139, 1566140, 1566141, 1566142, 1566143, 1566144, 1566145, 1566146 via cif-deposit CGI script.	1566139.cif