Crystallography Open Database

Information card for entry 7111194

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Structure parameters

Formula	C23 H25 N7 O6 S
Calculated formula	C23 H25 N7 O6 S
SMILES	CC(=O)Nc1cccc(n1)NC(=O)c1cc(cc(C(=O)Nc2cccc(n2)NC(=O)C)n1)O.CS(C)=O
Title of publication	Hydroxy-substituted oligopyridine dicarboxamide helical foldamers
Authors of publication	Huc, Ivan; Maurizot, Victor; Gornitzka, Heinz; Léger, Jean-Michel
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	6
Pages of publication	578
a	8.422 ± 0.002 Å
b	10.165 ± 0.003 Å
c	14.42 ± 0.004 Å
α	93.37 ± 0.007°
β	91.761 ± 0.005°
γ	91.344 ± 0.007°
Cell volume	1231.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111194.cif
180225	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11.	7111194.cif
96341	2014-01-29	cif/ Adding structures of 7111194, 7111195, 7111196, 7111197 via cif-deposit CGI script.	7111194.cif