Crystallography Open Database

Information card for entry 2311512

Preview

Coordinates	2311512.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-[6-Amino-5-(benzo[<i>d</i>]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate
Formula	C24 H24 N6 O4 S3
Calculated formula	C24 H24 N6 O4 S3
SMILES	s1c(nc2ccccc12)c1c(c(c(=O)n(c1N)NS(=O)(=O)c1ccc(cc1)C)C#N)SC.CN(C)C=O
Title of publication	Crystal structure of <i>N</i>-[6-amino-5-(benzo[<i>d</i>]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide di-methyl-formamide monosolvate.
Authors of publication	Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Jones, Peter G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1820 - 1822
a	9.9916 ± 0.0005 Å
b	11.7805 ± 0.0006 Å
c	11.9776 ± 0.0006 Å
α	88.809 ± 0.004°
β	79.159 ± 0.004°
γ	67.245 ± 0.005°
Cell volume	1274.8 ± 0.12 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	0.0401
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
245947 (current)	2019-12-25	cif/ Adding structures of 2311512 via cif-deposit CGI script.	2311512.cif