Crystallography Open Database

Information card for entry 1507148

Preview

Coordinates	1507148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 N O3 S
Calculated formula	C25 H24 N O3 S
SMILES	S(=O)(=O)(N1C=C2CCCCC2(c2ccccc12)C(=O)CCCC)c1ccc(cc1)C
Title of publication	Hg(OTf)(2)-Catalyzed Vinylogous Semi-Pinacol Rearrangement Leading to 1,4-Dihydroquinolines.
Authors of publication	Namba, Kosuke; Kanaki, Michika; Suto, Hiroki; Nishizawa, Mugio; Tanino, Keiji
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1222 - 1225
a	15.3524 ± 0.0007 Å
b	8.8779 ± 0.0005 Å
c	16.3754 ± 0.0008 Å
α	90°
β	96.2616 ± 0.0014°
γ	90°
Cell volume	2218.6 ± 0.19 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 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 significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507148.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507148.cif
51880	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507148 via cif-deposit CGI script.	1507148.cif