Crystallography Open Database

Information card for entry 1513432

Preview

Coordinates	1513432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl N2 O
Calculated formula	C20 H15 Cl N2 O
SMILES	Clc1ccc([C@H]2C(C#N)(C#N)CC(=O)[C@@H]2Cc2ccccc2)cc1.Clc1ccc([C@@H]2C(C#N)(C#N)CC(=O)[C@H]2Cc2ccccc2)cc1
Title of publication	Catalytic cycloaddition of 2-methyleneaziridines with 1,1-dicyanoalkenes.
Authors of publication	Takahashi, Hiroki; Yasui, Seiji; Tsunoi, Shinji; Shibata, Ikuya
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1192 - 1195
a	18.4649 ± 0.0005 Å
b	7.9164 ± 0.0002 Å
c	11.5345 ± 0.0009 Å
α	90°
β	94.47 ± 0.004°
γ	90°
Cell volume	1680.93 ± 0.15 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.2357
Goodness-of-fit parameter for all reflections included in the refinement	0.594
Diffraction radiation wavelength	1.54187 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.	1513432.cif
104556	2014-03-11	cif/ Adding structures of 1513432 via cif-deposit CGI script.	1513432.cif