Crystallography Open Database

Information card for entry 1511939

1511938 << 1511939 >> 1511940

Preview

Coordinates	1511939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H Cl2 N3
Calculated formula	C5 H Cl2 N3
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	10.9565 ± 0.001 Å
b	5.7167 ± 0.0006 Å
c	16.595 ± 0.0015 Å
α	90°
β	108.605 ± 0.003°
γ	90°
Cell volume	985.11 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0585
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511939.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 {}'	1511939.cif
85826	2013-05-07	cif/ Adding structures of 1511937, 1511938, 1511939 via cif-deposit CGI script.	1511939.cif