Crystallography Open Database

Information card for entry 1550484

Preview

Coordinates	1550484.cif
Structure factors	1550484.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 6'-cyano-7'-(<i>p</i>-tolyl)-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]-6'-carboxylate
Formula	C31 H26 N4 O2 S
Calculated formula	C31 H26 N4 O2 S
SMILES	S1C[C@@H]2N([C@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@](C(=O)OCC)([C@H]2c2ccc(cc2)C)C#N)C1.S1C[C@H]2N([C@@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@@](C(=O)OCC)([C@@H]2c2ccc(cc2)C)C#N)C1
Title of publication	Ethyl 6'-cyano-7'-(<i>p</i>-tolyl)-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]-6'-carboxylate
Authors of publication	Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Srinivasan, N.; Krishnakumar, R. V.
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	x190010
a	10.5467 ± 0.0017 Å
b	11.6469 ± 0.0019 Å
c	12.942 ± 0.002 Å
α	108.321 ± 0.003°
β	102.108 ± 0.003°
γ	110.887 ± 0.003°
Cell volume	1313.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0744
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
213122 (current)	2019-01-16	cif/ hkl/ Adding structures of 1550484 via cif-deposit CGI script.	1550484.cif 1550484.hkl