Crystallography Open Database

Information card for entry 1512237

Preview

Coordinates	1512237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br N2 O
Calculated formula	C20 H19 Br N2 O
SMILES	Brc1cccc([C@H]2[C@@H](C(=O)N(C[C@@H]2C)Cc2ccccc2)C#N)c1
Title of publication	One-pot synthesis of optically enriched 2-piperidinones from aliphatic aldehydes and cyanoacrylamides.
Authors of publication	He, Ying; Kang, Tai-Ran; Liu, Quan-Zhong; Chen, Lian-Mei; Tu, Yi-Lian; Liu, Ya-Jun; Chen, Tang-Bin; Wang, Zhi-Qiang; Liu, Jie; Xie, Yong-Mei; Yang, Jin-Liang; He, Long
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4054 - 4057
a	9.6209 ± 0.0009 Å
b	7.1606 ± 0.0005 Å
c	13.1936 ± 0.0006 Å
α	90°
β	94.002 ± 0.006°
γ	90°
Cell volume	906.71 ± 0.11 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
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.	1512237.cif
87941	2013-08-27	cif/ Adding structures of 1512237 via cif-deposit CGI script.	1512237.cif