Crystallography Open Database

Information card for entry 1546644

Preview

Coordinates	1546644.cif
Structure factors	1546644.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 2-{[(6<i>S</i>,7<i>R</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
Formula	C23 H23 Cl N2 O4 S
Calculated formula	C23 H23 Cl N2 O4 S
SMILES	Clc1ccc([C@@H]2[C@H]([C@@](O)(Cc3c2c(nc(SCC(=O)OC)c3C#N)C)C)C(=O)C)cc1.Clc1ccc([C@H]2[C@@H]([C@](O)(Cc3c2c(nc(SCC(=O)OC)c3C#N)C)C)C(=O)C)cc1
Title of publication	Methyl 2-{[(6<i>S</i>,7<i>R</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
Authors of publication	Mague, Joel T.; Al-Taifi, Elham A.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	x170868
a	27.4679 ± 0.0006 Å
b	9.5818 ± 0.0002 Å
c	20.2584 ± 0.0005 Å
α	90°
β	117.398 ± 0.001°
γ	90°
Cell volume	4733.78 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0604
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
199238 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546644 via cif-deposit CGI script.	1546644.cif 1546644.hkl