Crystallography Open Database

Information card for entry 7152767

Preview

Coordinates	7152767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 N6 O6
Calculated formula	C26 H36 N6 O6
SMILES	n12nnc(c1)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC2)C(=O)OC)CC(C)C)NC(=O)OCc1ccccc1
Title of publication	New cylindrical peptide assemblies defined by extended parallel β-sheets.
Authors of publication	Pehere, Ashok D.; Sumby, Christopher J.; Abell, Andrew D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	3
Pages of publication	425 - 429
a	4.9166 ± 0.0006 Å
b	13.1195 ± 0.0013 Å
c	42.105 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2715.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1602
Residual factor for significantly intense reflections	0.1039
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2792
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180313 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/27.	7152767.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152767.cif
73760	2013-02-21	cif/ Adding structures of 7152767 via cif-deposit CGI script.	7152767.cif