Crystallography Open Database

Information card for entry 7219976

7219975 << 7219976 >> 7219977

Preview

Coordinates	7219976.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(4-bromophenyl)-3-nitro-2H-thiopyrano[2,3-b]quinoline
Chemical name	2-(4-bromophenyl)-3-nitro-2H-thiopyrano[2,3-b]quinoline
Formula	C18 H11 Br N2 O2 S
Calculated formula	C18 H11 Br N2 O2 S
SMILES	Brc1ccc(C2C(=Cc3cc4ccccc4nc3S2)N(=O)=O)cc1
Title of publication	Facile “on water” domino reactions for the expedient synthesis of 2H-thiopyrano[2,3-b]quinolines
Authors of publication	Vivek Kumar, Sundaravel; Muthusubramanian, Shanmugam; Subbu, Perumal
Journal of publication	RSC Adv.
Year of publication	2015
a	6.5724 ± 0.0001 Å
b	12.7939 ± 0.0003 Å
c	19.4514 ± 0.0005 Å
α	90°
β	97.7056 ± 0.0014°
γ	90°
Cell volume	1620.83 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
180530 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99.	7219976.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7219976.cif
134332	2015-03-24	cif/ Adding structures of 7219976 via cif-deposit CGI script.	7219976.cif