Crystallography Open Database

Information card for entry 1503814

Preview

Coordinates	1503814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H48 N8 O8
Calculated formula	C68 H48 N8 O8
SMILES	O1c2nc(nc(Oc3cc(Oc4nc(nc(Oc5cc(Oc6nc(nc(Oc7cc(Oc8nc(nc(Oc9cc1cc(c9)C)c8)c1ccccc1)cc(c7)C)c6)c1ccccc1)cc(c5)C)c4)c1ccccc1)cc(c3)C)c2)c1ccccc1
Title of publication	Efficient fragment coupling approaches toward large oxacalix[n]arenes (n = 6, 8).
Authors of publication	Van Rossom, Wim; Ovaere, Margriet; Van Meervelt, Luc; Dehaen, Wim; Maes, Wouter
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1681 - 1684
a	10.2187 ± 0.0011 Å
b	10.7224 ± 0.0012 Å
c	12.9364 ± 0.0013 Å
α	96.919 ± 0.007°
β	104.689 ± 0.007°
γ	91.598 ± 0.008°
Cell volume	1358.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0672
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1387
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.	1503814.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503814.cif
39104	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503814 via cif-deposit CGI script.	1503814.cif