Crystallography Open Database

Information card for entry 1559293

Preview

Coordinates	1559293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H11 N O3 S
Calculated formula	C7 H11 N O3 S
SMILES	[C@@H]1(C(=O)OC(=O)N1C)CCSC
Title of publication	Insight into the synthesis of N-methylated polypeptides
Authors of publication	Muhl, Christian; Zengerling, Lydia; Groß, Jonathan; Eckhardt, Paul; Opatz, Till; Besenius, Pol; Barz, Matthias
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	43
Pages of publication	6919 - 6927
a	7.9782 ± 0.001 Å
b	5.9102 ± 0.0005 Å
c	9.3714 ± 0.0013 Å
α	90°
β	100.168 ± 0.011°
γ	90°
Cell volume	434.95 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
259626 (current)	2020-12-06	cif/ Updating files of 1559292, 1559293 Original log message: Adding full bibliography for 1559292--1559293.cif.	1559293.cif
258221	2020-10-07	cif/ Adding structures of 1559292, 1559293 via cif-deposit CGI script.	1559293.cif