Crystallography Open Database

Information card for entry 7154164

Preview

Coordinates	7154164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 F N2
Calculated formula	C16 H13 F N2
SMILES	Fc1ccc(/C(C#N)=C/NCc2ccccc2)cc1
Title of publication	Sc(OTf)3-mediated 1,3-dipolar cycloaddition-ring cleavage-rearrangement: a highly stereoselective access to Z-β-enaminonitriles.
Authors of publication	Wang, Ying-chun; Xie, Yu-yang; Tan, Xian-chun; Wang, Heng-shan; Pan, Ying-ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	2
Pages of publication	513 - 519
a	5.8434 ± 0.0017 Å
b	10.203 ± 0.003 Å
c	22.194 ± 0.006 Å
α	90°
β	94.84 ± 0.005°
γ	90°
Cell volume	1318.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180327 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154164.cif
133477	2015-03-06	cif/ Updating files of 7154163, 7154164 Original log message: Adding full bibliography for 7154163--7154164.cif.	7154164.cif
125724	2014-10-23	cif/ Adding structures of 7154163, 7154164 via cif-deposit CGI script.	7154164.cif