Crystallography Open Database

Information card for entry 4035579

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Structure parameters

Formula	C43 H32 O5
Calculated formula	C43 H32 O5
SMILES	Oc1c(C#Cc2c(O)c(cc(c2)C)C#Cc2c(O)c(cc(c2)C)C#Cc2cc(ccc2O)C)cc(cc1C#Cc1c(O)ccc(c1)C)C
Title of publication	Spontaneous Helix Formation of " meta"-Ethynylphenol Oligomers by Sequential Intramolecular Hydrogen Bonding inside the Cavities.
Authors of publication	Hayashi, Tomoya; Ohishi, Yuki; Hee-Soo, So; Abe, Hajime; Matsumoto, Shinya; Inouye, Masahiko
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8724 - 8730
a	14.64104 ± 0.00018 Å
b	14.06208 ± 0.00016 Å
c	18.3005 ± 0.0002 Å
α	90°
β	105.445 ± 0.0013°
γ	90°
Cell volume	3631.71 ± 0.08 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 all reflections	0.0617
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1722
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035579.cif
227027	2019-11-11	cif/ Adding structures of 4035579 via cif-deposit CGI script.	4035579.cif