Crystallography Open Database

Information card for entry 7154503

Preview

Coordinates	7154503.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6b
Formula	C21 H19 N S2
Calculated formula	C21 H19 N S2
SMILES	S1C(=C(C2N(C1=S)CC(=CC2)C)c1ccccc1)c1ccccc1
Title of publication	A three-component reaction for rapid access to underexplored 1,3-thiazine-2-thiones.
Authors of publication	Kröger, Denis; Brockmeyer, Fabian; Kahrs, Christoph
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	26
Pages of publication	7223 - 7229
a	9.1457 ± 0.0004 Å
b	21.3132 ± 0.0009 Å
c	9.5797 ± 0.0004 Å
α	90°
β	111.479 ± 0.0012°
γ	90°
Cell volume	1737.63 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0398
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7154503.html