Crystallography Open Database

Information card for entry 1505928

Preview

Coordinates	1505928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O5
Calculated formula	C20 H22 N2 O5
SMILES	c1(ccc(cc1)N(=O)=O)C(=O)N(c1ccc(cc1)C(=O)O)CCCCCC
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	24.997 ± 0.005 Å
b	8.6063 ± 0.0009 Å
c	19.087 ± 0.004 Å
α	90°
β	111.239 ± 0.008°
γ	90°
Cell volume	3827.3 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1951
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2568
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176729 (current)	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.	1505928.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505928.cif
47859	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505927, 1505928, 1505929, 1505930 via cif-deposit CGI script.	1505928.cif