Crystallography Open Database

Information card for entry 1508894

Preview

Coordinates	1508894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 N6 O12
Calculated formula	C30 H54 N6 O12
SMILES	O(CCN1CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC1=O)CCOC)CCOC)CCOC)CCOC)CCOC)C
Title of publication	Structural effects of proline substitution and metal binding on hexameric cyclic peptoids.
Authors of publication	Izzo, Irene; Ianniello, Graziella; De Cola, Chiara; Nardone, Brunello; Erra, Loredana; Vaughan, Gavin; Tedesco, Consiglia; De Riccardis, Francesco
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	598 - 601
a	8.3584 ± 0.0035 Å
b	9.1756 ± 0.0036 Å
c	11.6234 ± 0.0042 Å
α	99.636 ± 0.006°
β	101.488 ± 0.012°
γ	104.239 ± 0.013°
Cell volume	824.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1508894.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508894.cif
74042	2013-02-21	cif/ Adding structures of 1508894 via cif-deposit CGI script.	1508894.cif