Crystallography Open Database

Information card for entry 1507042

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Structure parameters

Chemical name	3,4:15,16-dibenzo-5,8,11,14-tetraoxa-bicyclo[16.3.1]docosa-1(21),3,15,18(22),19-pentaen-22-ol
Formula	C26 H28 O5
Calculated formula	C26 H28 O5
SMILES	O1c2c(Cc3c(O)c(Cc4ccccc4OCCOCCOCC1)ccc3)cccc2
Title of publication	Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
Authors of publication	Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3261 - 3264
a	9.7408 ± 0.0004 Å
b	17.4668 ± 0.0007 Å
c	25.7256 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4377 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2851
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507042.cif
176729	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.	1507042.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507042.cif
51636	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507042, 1507043, 1507044, 1507045 via cif-deposit CGI script.	1507042.cif