Crystallography Open Database

Information card for entry 7120866

7120865 << 7120866 >> 7120867

Preview

Coordinates	7120866.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl (Z)-2-(3-benzylidene-4-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
Formula	C27 H25 N O5 S
Calculated formula	C27 H25 N O5 S
SMILES	S(=O)(=O)(N1C(=C\c2ccccc2)/C(=O)c2ccccc2C1CC(=O)OCC)c1ccc(cc1)C
Title of publication	Phosphine catalysed (5 + 1) annulation of ynone/cinnamates with primary amines
Authors of publication	Ametovski, Jhi; Dutta, Uttam; Burchill, Laura; Maiti, Debrabrata; Lupton, David William; Hooper, Joel
Journal of publication	Chemical Communications
Year of publication	2017
a	10.6859 ± 0.001 Å
b	13.7251 ± 0.0015 Å
c	15.4139 ± 0.0013 Å
α	90°
β	93.143 ± 0.006°
γ	90°
Cell volume	2257.3 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0622
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203094 (current)	2017-11-11	cif/ Adding structures of 7120866 via cif-deposit CGI script.	7120866.cif