Crystallography Open Database

Information card for entry 1543408

Preview

Coordinates	1543408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Br N2 O4 S
Calculated formula	C15 H17 Br N2 O4 S
SMILES	BrCC1(O)N=C(SC1=O)c1c(NC(=O)OC(C)(C)C)cccc1
Title of publication	One-Pot Synthesis of 5-Hydroxy-4H-1,3-thiazin-4-ones: Structure Revision, Synthesis, and NMR Shift Dependence of Thiasporine A.
Authors of publication	Seitz, Tobias; Fu, Peng; Haut, Franz-Lucas; Adam, Lutz; Habicht, Marija; Lentz, Dieter; MacMillan, John B.; Christmann, Mathias
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3070 - 3073
a	6.2837 ± 0.0005 Å
b	19.6717 ± 0.0016 Å
c	13.8626 ± 0.0009 Å
α	90°
β	95.1 ± 0.003°
γ	90°
Cell volume	1706.8 ± 0.2 Å³
Cell temperature	142 ± 2 K
Ambient diffraction temperature	142 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
184951 (current)	2016-08-05	cif/ Updating files of 1543407, 1543408 Original log message: Adding full bibliography for 1543407--1543408.cif.	1543408.cif
183334	2016-06-11	cif/ Adding structures of 1543408 via cif-deposit CGI script.	1543408.cif