Crystallography Open Database

Information card for entry 1506188

Preview

Coordinates	1506188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 N4 O4
Calculated formula	C34 H24 N4 O4
SMILES	O1c2nc(nc(Oc3cc(cc(Oc4nc(nc(Oc5cc(cc1c5)C)c4)c1ccccc1)c3)C)c2)c1ccccc1
Title of publication	Selective synthesis of functionalized thia- and oxacalix[2]arene[2]pyrimidines.
Authors of publication	Maes, Wouter; Van Rossom, Wim; Van Hecke, Kristof; Van Meervelt, Luc; Dehaen, Wim
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	4161 - 4164
a	33.2904 ± 0.0006 Å
b	4.6499 ± 0.0001 Å
c	21.8825 ± 0.0003 Å
α	90°
β	129.954 ± 0.001°
γ	90°
Cell volume	2596.6 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0443
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1506188.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506188.cif
48073	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506188 via cif-deposit CGI script.	1506188.cif