Crystallography Open Database

Information card for entry 1543256

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Structure parameters

Chemical name	Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate
Formula	C24 H17 Cl N4 O3 S
Calculated formula	C24 H17 Cl N4 O3 S
SMILES	Clc1ccc(c2c(c(nc3sc4c(nnn(c4=O)c4ccccc4)c23)C)C(=O)OCC)cc1
Title of publication	Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate
Authors of publication	Al-Taifi, Elham A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	5
Pages of publication	x160701
a	11.8562 ± 0.0003 Å
b	7.1984 ± 0.0002 Å
c	25.4331 ± 0.0005 Å
α	90°
β	101.045 ± 0.001°
γ	90°
Cell volume	2130.4 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
182573 (current)	2016-05-05	cif/ hkl/ Adding structures of 1543256 via cif-deposit CGI script.	1543256.cif 1543256.hkl