Synthesis, structural characterization and antioxidative properties of aminopyrazine and imidazolopyrazine derivatives
Devillers, Ingrid; de Wergifosse, Bertrand; Bruneau, Marie-Pierre; Tinant, Bernard; Declercq, Jean-Paul; Touillaux, Roland; Rees, Jean-François; Marchand-Brynaert, Jacqueline; Journal of the Chemical Society, Perkin Transactions 2  (1999) 1481–; doi:10.1039/a900289h

data_7213013
_publ_section_title
;
 Synthesis, structural characterization and antioxidative properties of
 aminopyrazine and imidazolopyrazine derivatives
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1481
_journal_paper_doi               10.1039/a900289h
_journal_year                    1999
_chemical_formula_sum            'C7 H10 Cl N3 O2'
_chemical_formula_weight         203.63
_chemical_name_common            'compound 3a'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.39(2)
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                72.66(3)
_cell_formula_units_Z            2
_cell_length_a                   7.352(3)
_cell_length_b                   7.357(2)
_cell_length_c                   8.938(2)
_cell_measurement_temperature    293(2)
_cell_volume                     452.0(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2095
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.393
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.945
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1311
_refine_ls_wR_factor_obs         0.1204
_reflns_number_observed          1278
_reflns_number_total             2095
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900289hsup1.cif
_cod_data_source_block           brch3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0641P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        452.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213013