Crystallography Open Database

Information card for entry 1553048

Preview

Coordinates	1553048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 N O3 S Si
Calculated formula	C27 H33 N O3 S Si
SMILES	C1C(=C(c2ccc3ccccc3c2N1S(=O)(=O)c1ccc(cc1)C)C)C([Si](C)(C)C)OCC
Title of publication	Cationic Pd(ii)-catalyzed cyclization of N-tosyl-aniline tethered alkynyl ketones initiated by hydropalladation of alkynes: a facile way to 1,2-dihydro or 1,2,3,4-tetrahydroquinoline derivatives
Authors of publication	Shen, Kun; Han, Xiuling; Xia, Guoqin; Lu, Xiyan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	2
Pages of publication	145
a	10.8466 ± 0.0008 Å
b	23.0405 ± 0.0016 Å
c	10.6995 ± 0.0008 Å
α	90°
β	102.658 ± 0.001°
γ	90°
Cell volume	2608.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233000 (current)	2019-11-23	cif/ Adding structures of 1553048, 1553049 via cif-deposit CGI script.	1553048.cif