Crystallography Open Database

Information card for entry 1547666

Preview

Coordinates	1547666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N16 O2
Calculated formula	C18 H22 N16 O2
SMILES	c1c2nnn1Cc1cn(Cc3cn(Cc4cn(Cc5cn(C2)nn5)nn4)nn3)nn1.C(=O)N(C)C.O
Title of publication	Calix[n]triazoles and Related Conformational Studies.
Authors of publication	Kim, Illan; Ko, Kyoung Chul; Lee, Woo Ram; Cho, Jihee; Moon, Jong Hun; Moon, Dohyun; Sharma, Amit; Lee, Jin Yong; Kim, Jong Seung; Kim, Sanghee
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5509 - 5512
a	16.625 ± 0.003 Å
b	13.626 ± 0.003 Å
c	10.32 ± 0.002 Å
α	90°
β	92.77 ± 0.03°
γ	90°
Cell volume	2335.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2532
Weighted residual factors for all reflections included in the refinement	0.2674
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202836 (current)	2017-11-07	cif/ Updating files of 1547666, 1547667 Original log message: Adding full bibliography for 1547666--1547667.cif.	1547666.cif
201928	2017-10-12	cif/ Adding structures of 1547666 via cif-deposit CGI script.	1547666.cif