Crystallography Open Database

Information card for entry 4027591

Preview

Coordinates	4027591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo(Leu-D-Leu-Aib)2
Formula	C33 H62 N6 O7
Calculated formula	C33 H62 N6 O7
SMILES	OC.N1[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C1=O
Title of publication	Twisted Structure of a Cyclic Hexapeptide Containing a Combination of Alternating l-Leu-d-Leu-Aib Segments
Authors of publication	Yosuke Demizu; Saori Nagoya; Mitsunobu Doi; Yukiko Sato; Masakazu Tanaka; Masaaki Kurihara
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9361 - 9365
a	11.759 ± 0.002 Å
b	13.661 ± 0.003 Å
c	13.815 ± 0.003 Å
α	73.33 ± 0.03°
β	67.47 ± 0.03°
γ	83.35 ± 0.03°
Cell volume	1963.7 ± 0.9 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 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	0.0919
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178454 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027591.cif
81676	2013-04-16	cif/ Adding structures of 4027591 via cif-deposit CGI script.	4027591.cif