Crystallography Open Database

Information card for entry 1506265

Preview

Coordinates	1506265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H69 Cl3 O12
Calculated formula	C53 H69 Cl3 O12
SMILES	c12cc3c(cc1OCCOCCOCCOc1c([C@@H](c4cc5[C@@H](c6cc([C@@H]3CC)c(cc6OC)OCCOCCOCCOc5cc4OC)CC)CC)cc(c(c1)OC)[C@H]2CC)OC.C(Cl)(Cl)Cl.c12cc3c(cc1OCCOCCOCCOc1c([C@H](c4cc5[C@H](c6cc([C@H]3CC)c(cc6OC)OCCOCCOCCOc5cc4OC)CC)CC)cc(c(c1)OC)[C@@H]2CC)OC.C(Cl)(Cl)Cl
Title of publication	Novel tetramethoxy resorcinarene bis-crown ethers.
Authors of publication	Salorinne, Kirsi; Nissinen, Maija
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	24
Pages of publication	5473 - 5476
a	12.0169 ± 0.0002 Å
b	15.9703 ± 0.0003 Å
c	16.131 ± 0.0003 Å
α	63.823 ± 0.001°
β	70.256 ± 0.001°
γ	78.903 ± 0.001°
Cell volume	2611.45 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1476
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.2065
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71703 Å
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.	1506265.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506265.cif
48137	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506265, 1506266, 1506267, 1506268, 1506269 via cif-deposit CGI script.	1506265.cif