Crystallography Open Database

Information card for entry 1505837

Preview

Coordinates	1505837.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tert-Butyl 2-(3-(benzylsulfonyl)-1-methyl-2-oxo-1,2,3,4,- tetrahydroquinolin-4-yl)acetate
Formula	C23 H27 N O5 S
Calculated formula	C23 H27 N O5 S
SMILES	S(=O)(=O)([C@H]1C(=O)N(c2c([C@@H]1CC(=O)OC(C)(C)C)cccc2)C)Cc1ccccc1.S(=O)(=O)([C@@H]1C(=O)N(c2c([C@H]1CC(=O)OC(C)(C)C)cccc2)C)Cc1ccccc1
Title of publication	Solid-phase approach to tetrahydroquinolones using a sulfur linker cleaved by SmI2.
Authors of publication	Turner, Kristy L.; Baker, Thomas M.; Islam, Saidul; Procter, David J.; Stefaniak, Mark
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	329 - 332
a	16.1963 ± 0.0018 Å
b	17.0849 ± 0.0019 Å
c	16.26 ± 0.0018 Å
α	90°
β	99.234 ± 0.002°
γ	90°
Cell volume	4441 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0645
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505837.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505837.cif
47779	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505837, 1505838, 1505839, 1505840 via cif-deposit CGI script.	1505837.cif