Crystallography Open Database

Information card for entry 7155724

Preview

Coordinates	7155724.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Z-(Leu-Leu-AC6)2-Leu-Leu-OMe.3EtOH
Formula	C62 H107 N8 O16.5
Calculated formula	C62 H107 N8 O16.5
SMILES	OCC.OCC.c1(ccccc1)COC(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC2(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(C)C)CC(C)C)COC(OC2)(C)C)CC(C)C)CC(C)C)COC(OC1)(C)C)CC(C)C)CC(C)C
Title of publication	Low pH-triggering Changes in Peptide Secondary Structures
Authors of publication	Furukawa, Kaori; Oba, Makoto; Toyama, Kotomi; Opiyo, George Ouma; Demizu, Yosuke; Kurihara, Masaaki; Doi, Mitsunobu; Tanaka, Masakazu
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	11.908 ± 0.002 Å
b	17.703 ± 0.004 Å
c	17.953 ± 0.004 Å
α	84.06 ± 0.03°
β	70.79 ± 0.03°
γ	86.23 ± 0.03°
Cell volume	3552.7 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1642
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2421
Weighted residual factors for all reflections included in the refinement	0.3067
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7155724.cif
198197	2017-06-28	cif/ Adding structures of 7155724 via cif-deposit CGI script.	7155724.cif