Crystallography Open Database

Information card for entry 4108441

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Structure parameters

Formula	C31 H31 Br Cl2 N4 O5
Calculated formula	C31 H31 Br Cl2 N4 O5
SMILES	Brc1ccc(NC(=O)c2nc3c(c(OCC(C)C)c2)cccc3C#N)c2nc(cc(OCC(C)C)c12)C(=O)OC.ClCCl
Title of publication	Remote Substituent Effects and Regioselective Enhancement of Electrophilic Substitutions in Helical Aromatic Oligoamides
Authors of publication	Kolupula Srinivas; Brice Kauffmann; Christel Dolain; Jean-Michel Léger; Léon Ghosez; Ivan Huc
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13210 - 13211
a	8.498 Å
b	11.409 Å
c	17.093 Å
α	89.37°
β	78.23°
γ	78.19°
Cell volume	1587.22 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0641
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4108441.cif
178830	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84.	4108441.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108441.cif
56795	2012-05-15	cif/ Adding structures of 4108441 via cif-deposit CGI script.	4108441.cif