Crystallography Open Database

Information card for entry 1505929

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Structure parameters

Formula	C22 H18 N2 O6
Calculated formula	C22 H18 N2 O6
SMILES	N(Cc1ccc(cc1)OC)(c1ccc(cc1)C(=O)O)C(=O)c1ccc(cc1)N(=O)=O
Title of publication	Solid-phase synthesis of oligo(p-benzamide) foldamers.
Authors of publication	König, Hannah M; Abbel, Robert; Schollmeyer, Dieter; Kilbinger, Andreas F. M.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	9
Pages of publication	1819 - 1822
a	16.0866 ± 0.0008 Å
b	17.8033 ± 0.001 Å
c	7.1185 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2038.7 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1443
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	1505929.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.	1505929.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505929.cif
47859	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505927, 1505928, 1505929, 1505930 via cif-deposit CGI script.	1505929.cif