Crystallography Open Database

Information card for entry 1518153

Preview

Coordinates	1518153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br N O3
Calculated formula	C20 H22 Br N O3
SMILES	C1C(=O)N(c2ccc(cc2)Br)C(=O)[C@@H]1C/C=C/C(=O)C1CCCCC1
Title of publication	Asymmetric direct vinylogous Michael additions of allyl alkyl ketones to maleimides through dienamine catalysis.
Authors of publication	Zhan, Gu; He, Qing; Yuan, Xin; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	6000 - 6003
a	16.5841 ± 0.0003 Å
b	6.431 ± 0.0001 Å
c	18.0484 ± 0.0004 Å
α	90°
β	104.578 ± 0.002°
γ	90°
Cell volume	1862.93 ± 0.06 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.058
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 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.	1518153.cif
131504	2015-02-08	cif/ Updating files of 1518153 Original log message: Adding full bibliography for 1518153.cif.	1518153.cif
126106	2014-10-31	cif/ Adding structures of 1518153 via cif-deposit CGI script.	1518153.cif