Crystallography Open Database

Information card for entry 2242567

Preview

Coordinates	2242567.cif
Structure factors	2242567.hkl
Original IUCr paper	HTML

Structure parameters

Common name	1,2,3,4-(1,4-Dimethoxy)-5-(1-hydroxy-4-methoxy)-pillar[5]arene‒1-octanamine‒water (1/1/1)
Chemical name	10,15,19,25,27,28,31,33,34-Nonamethoxyhexacyclo[21.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}]pentatriaconta-1(25),3(35),4,6(34),8,10,13,15,18,20,23,26,28,30,32-pentadecaen-4-ol‒1-octanamine‒water (1/1/1)
Formula	C52 H69 N O11
Calculated formula	C52 H69 N O11
SMILES	Oc1c2cc(OC)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2.O.NCCCCCCCC
Title of publication	Single-crystal X-ray diffraction study of a host‒guest system comprising monofunctionalized-hydroxy pillar[5]arene and 1-octanamine
Authors of publication	Al-Azemi, Talal F.; Vinodh, Mickey; Mohamod, Abdirahman A.; Alipour, Fatemeh H.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	8
Pages of publication	1117 - 1120
a	12.147 ± 0.012 Å
b	12.341 ± 0.012 Å
c	19.406 ± 0.019 Å
α	91.433 ± 0.011°
β	90.181 ± 0.011°
γ	119.182 ± 0.009°
Cell volume	2539 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1987
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2706
Weighted residual factors for all reflections included in the refinement	0.3488
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
209164 (current)	2018-07-20	cif/ hkl/ Adding structures of 2242567 via cif-deposit CGI script.	2242567.cif 2242567.hkl