Crystallography Open Database

Information card for entry 1515991

Preview

Coordinates	1515991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H45.5 Cl1.5 N5 O5
Calculated formula	C45 H45 N5 O5
SMILES	C1(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)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	24.448 ± 0.016 Å
b	13.284 ± 0.006 Å
c	27.047 ± 0.012 Å
α	90°
β	102.463 ± 0.011°
γ	90°
Cell volume	8577 ± 8 Å³
Cell temperature	188 ± 1 K
Ambient diffraction temperature	188 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2204
Residual factor for significantly intense reflections	0.118
Weighted residual factors for significantly intense reflections	0.3592
Weighted residual factors for all reflections included in the refinement	0.3831
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515991.cif
115917	2014-06-05	cif/ Updating files of 1515988, 1515989, 1515990, 1515991 Original log message: Adding full bibliography for 1515988--1515991.cif.	1515991.cif
112913	2014-05-06	cif/ Adding structures of 1515991 via cif-deposit CGI script.	1515991.cif