Crystallography Open Database

Information card for entry 7154189

Preview

Coordinates	7154189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O5 S
Calculated formula	C14 H19 N O5 S
SMILES	[C@@]1(COS(=O)(=O)N1)(Cc1ccccc1)C(=O)OC(C)(C)C
Title of publication	Enantioselective synthesis of α-benzylated lanthionines and related tripeptides for biological incorporation into E. coli peptidoglycan.
Authors of publication	Denoël, Thibaut; Zervosen, Astrid; Lemaire, Christian; Joris, Bernard; Hervé, Mireille; Blanot, Didier; Zaragoza, Guillermo; Luxen, André
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	48
Pages of publication	9853 - 9863
a	10.9779 ± 0.0007 Å
b	5.7869 ± 0.0005 Å
c	12.1402 ± 0.001 Å
α	90°
β	92.349 ± 0.004°
γ	90°
Cell volume	770.59 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0357
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180327 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154189.cif
128421	2014-12-06	cif/ Updating files of 7154189, 7154190 Original log message: Adding full bibliography for 7154189--7154190.cif.	7154189.cif
126082	2014-10-31	cif/ Adding structures of 7154189, 7154190 via cif-deposit CGI script.	7154189.cif