Crystallography Open Database

Information card for entry 1504520

Preview

Coordinates	1504520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 Cl9 N4 O10
Calculated formula	C42.999 H36.999 Cl8.997 N4 O10
SMILES	O1c2cc(cc(c2)Oc2nc3nc(c2)Oc2cc(cc(c2)Oc2nc(nc1c2)Oc1ccccc1OCCOCCOCCOc1ccccc1O3)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Efficient post-macrocyclization functionalizations of oxacalix[2]arene[2]pyrimidines.
Authors of publication	Van Rossom, Wim; Maes, Wouter; Kishore, Lingam; Ovaere, Margriet; Van Meervelt, Luc; Dehaen, Wim
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	585 - 588
a	14.6155 ± 0.0012 Å
b	22.549 ± 0.002 Å
c	14.7003 ± 0.0012 Å
α	90°
β	100.407 ± 0.004°
γ	90°
Cell volume	4765 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1265
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1504520.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504520.cif
42135	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504520 via cif-deposit CGI script.	1504520.cif