Crystallography Open Database

Information card for entry 1518618

Preview

Coordinates	1518618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Br N2 O
Calculated formula	C20 H17 Br N2 O
SMILES	Brc1ccc(CC(C[C@@H](C(=O)c2ccccc2)C)(C#N)C#N)cc1
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	9.8359 ± 0.0019 Å
b	10.161 ± 0.002 Å
c	10.307 ± 0.002 Å
α	76.557 ± 0.012°
β	73.136 ± 0.013°
γ	64.754 ± 0.01°
Cell volume	884.6 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1518618.cif
130402	2015-02-04	cif/ Adding structures of 1518618 via cif-deposit CGI script.	1518618.cif