Crystallography Open Database

Information card for entry 2244019

Preview

Coordinates	2244019.cif
Structure factors	2244019.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
Formula	C25 H28 N2 O5 S
Calculated formula	C25 H28 N2 O5 S
SMILES	S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)OCC.S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)OCC
Title of publication	Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetic acid ethyl ester
Authors of publication	Al-Taifi, Elham A.; Marae, Islam S.; El-Ossaily, Yasser A.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
Pages of publication	220 - 224
a	10.0643 ± 0.0006 Å
b	10.3592 ± 0.0007 Å
c	12.0685 ± 0.0008 Å
α	83.296 ± 0.001°
β	80.77 ± 0.001°
γ	75.638 ± 0.001°
Cell volume	1199.23 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0558
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
272341 (current)	2022-01-29	cif/ hkl/ Adding structures of 2244019 via cif-deposit CGI script.	2244019.cif 2244019.hkl