Crystallography Open Database

Information card for entry 7117654

Preview

Coordinates	7117654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H76 N6 O9
Calculated formula	C49 H76 N6 O9
SMILES	O=C(N[C@@H](Cc1ccccc1)CCC(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CCC(=O)OCC)(C)C)CC(C)C)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)(C)C
Title of publication	Engineering polypeptide folding through trans double bonds: transformation of miniature beta-meanders to hybrid helices
Authors of publication	Mothukuri Ganesh Kumar; Sushil N. Benke; K. Muruga Poopathi Raja; Hosahudya N. Gopi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13397
a	9.286 ± 0.003 Å
b	20.892 ± 0.007 Å
c	27.661 ± 0.009 Å
α	90°
β	98.639 ± 0.006°
γ	90°
Cell volume	5305 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2137
Residual factor for significantly intense reflections	0.1417
Weighted residual factors for significantly intense reflections	0.3136
Weighted residual factors for all reflections included in the refinement	0.3355
Goodness-of-fit parameter for all reflections included in the refinement	1.443
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
153733 (current)	2015-08-27	cif/ Adding structures of 7117653, 7117654, 7117655 via cif-deposit CGI script.	7117654.cif