Crystallography Open Database

Information card for entry 1506269

Preview

Coordinates	1506269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H88 Cl Na O20
Calculated formula	C62 H88 Cl Na O20
SMILES	c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@@H]3CC)c(c1)OC)[C@@H](c1cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@H]3CC)c(c1)OC)[C@@H]2CC)CC.[Na+].O=C(C)C.C(=O)(C)C.Cl(=O)(=O)(=O)[O-].c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@H]3CC)c(c1)OC)[C@H](c1cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@@H]3CC)c(c1)OC)[C@H]2CC)CC.[Na+].O=C(C)C.C(=O)(C)C.Cl(=O)(=O)(=O)[O-]
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	33.607 ± 0.001 Å
b	15.5535 ± 0.0005 Å
c	24.7751 ± 0.0008 Å
α	90°
β	101.153 ± 0.001°
γ	90°
Cell volume	12705.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2166
Weighted residual factors for all reflections included in the refinement	0.252
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1506269.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506269.cif
48137	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506265, 1506266, 1506267, 1506268, 1506269 via cif-deposit CGI script.	1506269.cif