Crystallography Open Database

Information card for entry 4029787

Preview

Coordinates	4029787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 N4 O12
Calculated formula	C56 H48 N4 O12
SMILES	[C@@H]1(C(=O)OC)Cc2ccc(C(=O)c3ccc(C[C@@H](C(=O)N[C@@H](Cc4ccc(C(=O)c5ccc(C[C@@H](C(=O)N1)NC(=O)OCc1ccccc1)cc5)cc4)C(=O)OC)NC(=O)OCc1ccccc1)cc3)cc2
Title of publication	Synthesis and binding studies of two new macrocyclic receptors for the stereoselective recognition of dipeptides.
Authors of publication	Castilla, Ana Maria; Morgan Conn, M.; Ballester, Pablo
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	5
a	29.889 ± 0.003 Å
b	5.2454 ± 0.0005 Å
c	31.439 ± 0.003 Å
α	90°
β	96.584 ± 0.005°
γ	90°
Cell volume	4896.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1867
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2944
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178476 (current)	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 4/02/97.	4029787.cif
120307	2014-07-14	cif/ Adding structures of 4029787 via cif-deposit CGI script.	4029787.cif