Crystallography Open Database

Information card for entry 2243840

Preview

Coordinates	2243840.cif
Structure factors	2243840.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{[7-Acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
Formula	C29 H29 N3 O4 S
Calculated formula	C29 H29 N3 O4 S
SMILES	S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)Nc1ccccc1.S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccc(OC)cc1)C)CC(=O)Nc1ccccc1
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}-<i>N</i>-phenylacetamide
Authors of publication	Sayed, Eman M.; Hassanien, Reda; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Farhan, Nasser; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	663 - 667
a	8.4506 ± 0.0016 Å
b	23.112 ± 0.005 Å
c	13.601 ± 0.003 Å
α	90°
β	99.021 ± 0.003°
γ	90°
Cell volume	2623.6 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.053
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
265609 (current)	2021-05-29	cif/ hkl/ Adding structures of 2243840 via cif-deposit CGI script.	2243840.cif 2243840.hkl