Crystallography Open Database

Information card for entry 7112811

Preview

Coordinates	7112811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br N O2
Calculated formula	C22 H20 Br N O2
SMILES	N12c3cc(Br)ccc3C[C@@]([C@@H]1COCC2)(C#Cc1ccccc1)C(=O)C.N12c3cc(Br)ccc3C[C@]([C@H]1COCC2)(C#Cc1ccccc1)C(=O)C
Title of publication	Product-selectivity control by the nature of the catalyst: Lewis acid-catalyzed selective formation of ring-fused tetrahydroquinolines and tetrahydroazepines via intramolecular redox reaction.
Authors of publication	Zhou, Guanghua; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6593 - 6595
a	9.5738 ± 0.0008 Å
b	10.0161 ± 0.0008 Å
c	20.1161 ± 0.0016 Å
α	93.144 ± 0.002°
β	92.573 ± 0.002°
γ	107.028 ± 0.002°
Cell volume	1837.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112811.cif
125318	2014-10-14	cif/7 Fixing some Z values and formulae	7112811.cif
112103	2014-04-29	cif/ Adding structures of 7112811, 7112812 via cif-deposit CGI script.	7112811.cif