Crystallography Open Database

Information card for entry 1511937

1511936 << 1511937 >> 1511938

Preview

Coordinates	1511937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 Cl F3 N3 O
Calculated formula	C7 H7 Cl F3 N3 O
SMILES	COc1ncc(nc1NCC(F)(F)F)Cl
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	16.3661 ± 0.0006 Å
b	6.7959 ± 0.0002 Å
c	33.9544 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3776.5 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1511937.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1511937.cif
85826	2013-05-07	cif/ Adding structures of 1511937, 1511938, 1511939 via cif-deposit CGI script.	1511937.cif