Crystallography Open Database

Information card for entry 1553857

Preview

Coordinates	1553857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 O12
Calculated formula	C44 H48 O12
SMILES	Oc1cc2c(OC)cc1Cc1cc(O)c(cc1OC)Cc1c(OC)cc(c(O)c1)Cc1cc(O)c(cc1OC)Cc1c(OC)cc(c(O)c1)C2.O=C(OCC)C
Title of publication	A new approach for the synthesis of mono- and A1/A2-dihydroxy-substituted pillar[5]arenes and their complexation with alkyl alcohols in solution and in the solid state
Authors of publication	Al-Azemi, Talal F.; Mohamod, Abdirahman A.; Vinodh, Mickey; Alipour, Fatemeh H.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	1
Pages of publication	10
a	12.791 ± 0.004 Å
b	20.978 ± 0.007 Å
c	14.779 ± 0.004 Å
α	90°
β	98.582 ± 0.007°
γ	90°
Cell volume	3921 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236101 (current)	2019-11-24	cif/ Adding structures of 1553856, 1553857, 1553858, 1553859, 1553860, 1553861, 1553862, 1553863, 1553864, 1553865 via cif-deposit CGI script.	1553857.cif