Crystallography Open Database

Information card for entry 1545623

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Structure parameters

Chemical name	7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Formula	C22 H23 Cl N2 O2 S
Calculated formula	C22 H23 Cl N2 O2 S
SMILES	Clc1ccc([C@H]2[C@@H]([C@](O)(Cc3c2c(nc(SCC)c3C#N)C)C)C(=O)C)cc1.Clc1ccc([C@@H]2[C@H]([C@@](O)(Cc3c2c(nc(SCC)c3C#N)C)C)C(=O)C)cc1
Title of publication	7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Authors of publication	Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170390
a	9.4083 ± 0.0003 Å
b	9.514 ± 0.0003 Å
c	12.7168 ± 0.0004 Å
α	86.863 ± 0.001°
β	79.175 ± 0.001°
γ	71.222 ± 0.001°
Cell volume	1058.5 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
194417 (current)	2017-03-22	cif/ hkl/ Adding structures of 1545623 via cif-deposit CGI script.	1545623.cif 1545623.hkl