Crystallography Open Database

Information card for entry 1507039

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Structure parameters

Formula	C42 H42 N6 O6
Calculated formula	C42 H42 N6 O6
SMILES	c12c3c(ccc1)c(cc(n3)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)N2)OCC(C)C
Title of publication	Strained aromatic oligoamide macrocycles as new molecular clips.
Authors of publication	Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	17
Pages of publication	2985 - 2988
a	9.62 ± 0.002 Å
b	13.402 ± 0.002 Å
c	15.351 ± 0.003 Å
α	106.18 ± 0.02°
β	96.31 ± 0.02°
γ	98.8 ± 0.02°
Cell volume	1854 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507039.cif
176729	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.	1507039.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507039.cif
51633	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507039 via cif-deposit CGI script.	1507039.cif