Crystallography Open Database

Information card for entry 1549966

Preview

Coordinates	1549966.cif
Structure factors	1549966.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 6'-cyano-7'-phenyl-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	C30 H24 N4 O2 S
Calculated formula	C30 H24 N4 O2 S
SMILES	S1C[C@H]2N([C@@]3(c4c(c5nc6c(nc35)cccc6)cccc4)[C@](C(=O)OCC)(C#N)[C@@H]2c2ccccc2)C1.S1C[C@@H]2N([C@]3(c4c(c5nc6c(nc35)cccc6)cccc4)[C@@](C(=O)OCC)(C#N)[C@H]2c2ccccc2)C1
Title of publication	Ethyl 6'-cyano-7'-phenyl-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.; Athimoolam, S.; Srinivasan, N.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	9
Pages of publication	x181286
a	18.6131 ± 0.0013 Å
b	18.2243 ± 0.0013 Å
c	15.8867 ± 0.0011 Å
α	90°
β	110.757 ± 0.001°
γ	90°
Cell volume	5039.2 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0808
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211060 (current)	2018-09-19	cif/ hkl/ Adding structures of 1549966 via cif-deposit CGI script.	1549966.cif 1549966.hkl