Crystallography Open Database

Information card for entry 1519496

1519495 << 1519496 >> 1519497

Preview

Coordinates	1519496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br N
Calculated formula	C22 H20 Br N
SMILES	Brc1cc2[C@H]([C@H]([C@H](Nc2cc1)c1ccccc1)C)c1ccccc1
Title of publication	Cis-selective and highly enantioselective hydrogenation of 2,3,4-trisubstituted quinolines.
Authors of publication	Zhang, Zhenhua; Du, Haifeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2816 - 2819
a	6.134 ± 0.003 Å
b	7.123 ± 0.004 Å
c	10.777 ± 0.006 Å
α	102.328 ± 0.008°
β	106.299 ± 0.008°
γ	90.659 ± 0.007°
Cell volume	440.2 ± 0.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
140285 (current)	2015-07-05	cif/ Updating files of 1519496 Original log message: Adding full bibliography for 1519496.cif.	1519496.cif
136064	2015-05-12	cif/ Adding structures of 1519496 via cif-deposit CGI script.	1519496.cif