Crystallography Open Database

Information card for entry 1507068

Preview

Coordinates	1507068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 O5
Calculated formula	C30 H28 O5
SMILES	O1[C@@]2([C@@](Oc3c2cccc3)(c2c1cccc2)c1c(O)cccc1)c1c(O)cccc1.O(CC)CC.O1[C@]2([C@](Oc3c2cccc3)(c2c1cccc2)c1c(O)cccc1)c1c(O)cccc1.O(CC)CC
Title of publication	Selective syntheses of partially etherified derivatives of tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene ligand system.
Authors of publication	Fujita, Megumi; Qi, Guizhong; Verkerk, Udo H.; Dzwiniel, Trevor L.; McDonald, Robert; Stryker, Jeffrey M.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	16
Pages of publication	2653 - 2656
a	8.8406 ± 0.001 Å
b	9.5462 ± 0.0011 Å
c	16.604 ± 0.002 Å
α	88.872 ± 0.002°
β	74.665 ± 0.002°
γ	65.16 ± 0.002°
Cell volume	1219.7 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1964
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	0.807
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507068.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507068.cif
51652	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507067, 1507068, 1507069 via cif-deposit CGI script.	1507068.cif