Crystallography Open Database

Information card for entry 1553859

Preview

Coordinates	1553859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 O11
Calculated formula	C42 H46 O11
SMILES	O(c1c2cc(O)c(c1)Cc1cc(OC)c(cc1O)Cc1cc(O)c(cc1OC)Cc1cc(O)c(cc1OC)Cc1c(O)cc(c(OC)c1)C2)C.OCC
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	14.289 ± 0.003 Å
b	23.102 ± 0.006 Å
c	20.977 ± 0.006 Å
α	90°
β	108.428 ± 0.008°
γ	90°
Cell volume	6570 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.158
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2471
Weighted residual factors for all reflections included in the refinement	0.2924
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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.	1553859.cif