Crystallography Open Database

Information card for entry 1503857

Preview

Coordinates	1503857.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2,2-Dimethylpropyl)-3-bromo-4-(2-methoxynaphthalen-1-yl)- 5,6,7,8-tetrahydro-1H-quinolin-2-one
Formula	C31 H34 Br N O2
Calculated formula	C31 H34 Br N O2
SMILES	Brc1c(c2c(OC)ccc3ccccc23)c2c(n(c1=O)CC(C)(C)C)CCCC2.c1ccccc1
Title of publication	Highly enantioselective construction of axial chirality by palladium-catalyzed cycloisomerization of N-alkenyl arylethynylamides.
Authors of publication	Imase, Hidetomo; Suda, Takeshi; Shibata, Yu; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1805 - 1808
a	9.15783 ± 0.00017 Å
b	17.0989 ± 0.0003 Å
c	17.1807 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2690.31 ± 0.08 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1503857.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503857.cif
39146	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503857 via cif-deposit CGI script.	1503857.cif