Crystallography Open Database

Information card for entry 7111059

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Structure parameters

Formula	C18 H16 O4
Calculated formula	C18 H16 O4
SMILES	O(c1c(cccc1)C=O)CC(=C)COc1c(cccc1)C=O
Title of publication	Highly selective formation of 2∶2 macrocycles from a novel hydroxybenzaldehyde derivative and diamines
Authors of publication	Houjou, Hirohiko; Lee, Sung-Kil; Hishikawa, Yukio; Nagawa, Yoshinobu; Hiratani, Kazuhisa
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	22
Pages of publication	2197
a	7.737 ± 0.0003 Å
b	13.7793 ± 0.0006 Å
c	14.5413 ± 0.0004 Å
α	90°
β	101.431 ± 0.001°
γ	90°
Cell volume	1519.5 ± 0.1 Å³
Cell temperature	193.2 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	0.0436
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	2.607
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111059.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111059.cif
96196	2014-01-28	cif/ Adding structures of 7111058, 7111059 via cif-deposit CGI script.	7111059.cif