Crystallography Open Database

Information card for entry 1515989

Preview

Coordinates	1515989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N4 O4
Calculated formula	C36 H36 N4 O4
SMILES	O=C1CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1
Title of publication	Small Head-to-Tail Macrocyclic α-Peptoids.
Authors of publication	Culf, Adrian S.; Cuperlović-Culf, Miroslava; Léger, Daniel A; Decken, Andreas
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2780 - 2783
a	17.232 ± 0.012 Å
b	5.508 ± 0.004 Å
c	17.915 ± 0.012 Å
α	90°
β	114.836 ± 0.01°
γ	90°
Cell volume	1543.1 ± 1.9 Å³
Cell temperature	188 ± 1 K
Ambient diffraction temperature	188 ± 1 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	0.1007
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation probe	x-ray
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
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.	1515989.cif
115917	2014-06-05	cif/ Updating files of 1515988, 1515989, 1515990, 1515991 Original log message: Adding full bibliography for 1515988--1515991.cif.	1515989.cif
112911	2014-05-06	cif/ Adding structures of 1515989 via cif-deposit CGI script.	1515989.cif