Crystallography Open Database

Information card for entry 1543779

Preview

Coordinates	1543779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O4 S
Calculated formula	C15 H16 N2 O4 S
SMILES	s1c(nc(=O)c(O)c1)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	9.9165 ± 0.0014 Å
b	12.3529 ± 0.0018 Å
c	13.2009 ± 0.0019 Å
α	106.393 ± 0.004°
β	94.388 ± 0.004°
γ	95.96 ± 0.004°
Cell volume	1533.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.229
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184869 (current)	2016-08-05	cif/ Adding structures of 1543779 via cif-deposit CGI script.	1543779.cif