Crystallography Open Database

Information card for entry 1507056

Preview

Coordinates	1507056.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	calixarene
Formula	C53 H66 Cl3 N3 O6
Calculated formula	C53 H66 Cl3 N3 O6
SMILES	C1c2cc(cc(c2OC)Cc2cc(cc(c2O)Cc2cc(cc(Cc3cc(cc1c3OC(=O)NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)c2OC)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C
Title of publication	Selective mono-O-acylation of C2V-symmetrical calix[4]arenediols with acylisocyanates.
Authors of publication	Yakovenko, Anton V.; Boyko, Vyacheslav I.; Kushnir, Oleg V.; Tsymbal, Ivan F.; Lipkowski, Janusz; Shivanyuk, Alexander; Kalchenko, Vitaly I.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	16
Pages of publication	2769 - 2772
a	12.75 ± 0.003 Å
b	12.54 ± 0.002 Å
c	33.75 ± 0.007 Å
α	90°
β	99.36 ± 0.03°
γ	90°
Cell volume	5324.3 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1338
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1507056.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507056.cif
51645	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507056 via cif-deposit CGI script.	1507056.cif