Crystallography Open Database

Information card for entry 1515990

Preview

Coordinates	1515990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N3 O3
Calculated formula	C27 H27 N3 O3
SMILES	C1(=O)CN(C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1)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	17.384 ± 0.005 Å
b	9.096 ± 0.002 Å
c	28.177 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4455 ± 2 Å³
Cell temperature	188 ± 1 K
Ambient diffraction temperature	188 ± 1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	1515990.cif
115917	2014-06-05	cif/ Updating files of 1515988, 1515989, 1515990, 1515991 Original log message: Adding full bibliography for 1515988--1515991.cif.	1515990.cif
112912	2014-05-06	cif/ Adding structures of 1515990 via cif-deposit CGI script.	1515990.cif