Crystallography Open Database

Information card for entry 1511938

1511937 << 1511938 >> 1511939

Preview

Coordinates	1511938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Cl F3 N4
Calculated formula	C7 H4 Cl F3 N4
SMILES	Clc1nc(NCC(F)(F)F)cnc1C#N
Title of publication	Studies on the Regioselective Nucleophilic Aromatic Substitution (SNAr) Reaction of 2-Substituted 3,5-Dichloropyrazines
Authors of publication	Scales, Stephanie; Johnson, Sarah; Hu, Qiyue; Do, Quyen-Quyen; Richardson, Paul; Wang, Fen; Braganza, John; Ren, Shijian; Wan, Yadong; Zheng, Baojiang; Faizi, Darius; McAlpine, Indrawan
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2156
a	9.531 ± 0.002 Å
b	8.997 ± 0.002 Å
c	11.626 ± 0.003 Å
α	90°
β	109.605 ± 0.01°
γ	90°
Cell volume	939.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0597
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1511938.cif
85826	2013-05-07	cif/ Adding structures of 1511937, 1511938, 1511939 via cif-deposit CGI script.	1511938.cif