Crystallography Open Database

Information card for entry 1518619

Preview

Coordinates	1518619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N2 O
Calculated formula	C24 H20 N2 O
SMILES	O=C([C@H](CC(Cc1c2ccccc2ccc1)(C#N)C#N)C)c1ccccc1
Title of publication	Chiral Primary Amine Catalyzed Asymmetric Michael Addition of Malononitrile to α-Substituted Vinyl Ketone.
Authors of publication	Fu, Niankai; Zhang, Long; Luo, Sanzhong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	382 - 385
a	10.5861 ± 0.0003 Å
b	10.618 ± 0.0003 Å
c	17.0439 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1915.79 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
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	0.0295
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 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.	1518619.cif
130404	2015-02-04	cif/ Adding structures of 1518619 via cif-deposit CGI script.	1518619.cif