Crystallography Open Database

Information card for entry 7155297

Preview

Coordinates	7155297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 N6 O7 S2
Calculated formula	C25 H38 N6 O9 S2
SMILES	S1(=NS(=O)(=O)c2ccc(cc2)C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CCCCC1)C)C)C(=O)N.O.O.S1(=NS(=O)(=O)c2ccc(cc2)C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCCC1)C)C)C(=O)N.O.O
Title of publication	An in-tether sulfilimine chiral center induces β-turn conformation in short peptides.
Authors of publication	Lin, Huacan; Jiang, Yixiang; Hu, Kuan; Zhang, Qingzhou; He, Chuanxin; Wang, Tao; Li, Zigang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	42
Pages of publication	9993 - 9999
a	16.529 ± 0.004 Å
b	9.1486 ± 0.0018 Å
c	21.563 ± 0.005 Å
α	90°
β	110.685 ± 0.008°
γ	90°
Cell volume	3050.5 ± 1.2 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.3475
Goodness-of-fit parameter for all reflections included in the refinement	1.948
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188310 (current)	2016-11-08	cif/ Updating files of 7155296, 7155297 Original log message: Adding full bibliography for 7155296--7155297.cif.	7155297.cif
186928	2016-10-05	cif/ Adding structures of 7155296, 7155297 via cif-deposit CGI script.	7155297.cif