Crystallography Open Database

Information card for entry 7225279

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Structure parameters

Formula	C39 H42 O3
Calculated formula	C39 H42 O3
SMILES	C1c2cc3cc(cc(c3o2)Cc2cc3cc(cc(Cc4cc5cc(cc1c5o4)C(C)(C)C)c3o2)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, structural properties, electrophilic substitution reactions and DFT computational studies of calix[3]benzofurans
Authors of publication	Islam, Md. Monarul; Akther, Thamina; Ikejiri, Yusuke; Matsumoto, Taisuke; Tanaka, Junji; Rahman, Shofiur; Georghiou, Paris Elias; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
Journal of publication	RSC Adv.
Year of publication	2016
a	19.3942 ± 0.0014 Å
b	19.3942 ± 0.0014 Å
c	16.5448 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	5389.3 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225279.cif
183026	2016-05-19	cif/ Adding structures of 7225278, 7225279 via cif-deposit CGI script.	7225279.cif