Crystallography Open Database

Information card for entry 7156094

Preview

Coordinates	7156094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 N6 O6 S6
Calculated formula	C26 H38 N6 O6 S6
SMILES	c12cccc(C(=O)NCCSSCCNC(=O)c3cccc(C(=O)NCCSSCCNC2=O)n3)n1.CS(C)=O.CS(C)=O
Title of publication	Disulphide bond exchange inhibited by air - kinetic and thermodynamic products in a library of macrocyclic cysteine derivatives.
Authors of publication	Cholewiak, Agnieszka; Dobrzycki, Łukasz; Jurczak, Janusz; Ulatowski, Filip
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	14
Pages of publication	2411 - 2420
a	15.4619 ± 0.0009 Å
b	9.5378 ± 0.0005 Å
c	22.6171 ± 0.0012 Å
α	90°
β	92.5215 ± 0.0013°
γ	90°
Cell volume	3332.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
230793 (current)	2019-11-17	cif/ Updating files of 7156094, 7156095 Original log message: Adding full bibliography for 7156094--7156095.cif.	7156094.cif
206231	2018-02-06	cif/ Adding structures of 7156094, 7156095 via cif-deposit CGI script.	7156094.cif