Crystallography Open Database

Information card for entry 1548930

Preview

Coordinates	1548930.cif
Structure factors	1548930.hkl
Original IUCr paper	HTML

Structure parameters

Common name	6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
Chemical name	6'-(3-bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'H-spiro [indeno[1,2-b]quinoxaline-11,5'-pyrrolo[1,2-c]thiazole]
Formula	C26 H19 Br N4 O2 S
Calculated formula	C26 H19 Br N4 O2 S
SMILES	Brc1cc([C@H]2[C@]3(N4[C@@H]([C@@H]2N(=O)=O)CSC4)c2nc4c(nc2c2c3cccc2)cccc4)ccc1.Brc1cc([C@@H]2[C@@]3(N4[C@H]([C@H]2N(=O)=O)CSC4)c2nc4c(nc2c2c3cccc2)cccc4)ccc1
Title of publication	6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]
Authors of publication	Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	x180238
a	25.289 ± 0.005 Å
b	10.076 ± 0.002 Å
c	19.05 ± 0.004 Å
α	90 ± 0.03°
β	98.89 ± 0.03°
γ	90 ± 0.03°
Cell volume	4795.9 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206484 (current)	2018-02-17	cif/ hkl/ Adding structures of 1548930 via cif-deposit CGI script.	1548930.cif 1548930.hkl