Crystallography Open Database

Information card for entry 7157353

Preview

Coordinates	7157353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 N6 O5
Calculated formula	C16 H32 N6 O5
SMILES	O=C(N)[C@@H](NC(=O)N(NC(=O)N(NC(=O)OC(C)(C)C)C(C)C)C)C(C)C
Title of publication	Introducing sequential aza-amino acids units induces repeated β-turns and helical conformations in peptides.
Authors of publication	Tonali, Nicolo; Correia, Isabelle; Lesma, Jacopo; Bernadat, Guillaume; Ongeri, Sandrine; Lequin, Olivier
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	18
Pages of publication	3452 - 3458
a	10.4497 ± 0.0003 Å
b	14.6303 ± 0.0004 Å
c	15.2786 ± 0.0005 Å
α	90°
β	108.211 ± 0.002°
γ	90°
Cell volume	2218.83 ± 0.12 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0371
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252921 (current)	2020-06-05	cif/ Updating files of 7157353 Original log message: Adding full bibliography for 7157353.cif.	7157353.cif
248259	2020-02-18	cif/ Adding structures of 7157353 via cif-deposit CGI script.	7157353.cif