Crystallography Open Database

Information card for entry 4027075

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Structure parameters

Formula	C25 H21 Cl3 N4 O4 S2
Calculated formula	C25 H21 Cl3 N4 O4 S2
SMILES	S(c1nc2cc(n1)Oc1cc(cc(c1)C)Oc1nc(SC)nc(c1)Oc1cc(cc(c1)C)O2)C.C(Cl)(Cl)Cl
Title of publication	(Thio)ureido Anion Receptors Based on a 1,3-Alternate Oxacalix[2]arene[2]pyrimidine Scaffold
Authors of publication	Wim Van Rossom; Jef Caers; Koen Robeyns; Luc Van Meervelt; Wouter Maes; Wim Dehaen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2791 - 2797
a	10.7931 ± 0.0013 Å
b	11.7407 ± 0.0012 Å
c	12.4871 ± 0.0012 Å
α	116.859 ± 0.005°
β	100.003 ± 0.006°
γ	93.089 ± 0.005°
Cell volume	1374.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027075.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027075.cif
81143	2013-04-14	cif/ Adding structures of 4027075 via cif-deposit CGI script.	4027075.cif