2-(6-Bromo-3-pyridyl)-8-methylimidazo[1,2-<i>a</i>]pyrazine
Huang, Buwen; Rui, Eugene; Wythes, Martin; Kung, Pei-Pei; Moore, Curtis; Rheingold, Arnold L.; Yanovsky, Alex; Acta Crystallographica Section E 66 (2010) o1723–; doi:10.1107/S1600536810022993

data_2226473
_publ_section_title
;
 2-(6-Bromo-3-pyridyl)-8-methylimidazo[1,2-<i>a</i>]pyrazine
;
_journal_coeditor_code           HB5478
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1723
_journal_paper_doi               10.1107/S1600536810022993
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H9 Br N4'
_chemical_formula_moiety         'C12 H9 Br N4'
_chemical_formula_sum            'C12 H9 Br N4'
_chemical_formula_weight         289.14
_chemical_name_systematic
;
2-(6-Bromo-3-pyridyl)-8-methylimidazo[1,2-<i>a</i>]pyrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.059(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9007(14)
_cell_length_b                   13.545(5)
_cell_length_c                   20.673(8)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.3
_cell_volume                     1090.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19939
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    3.75
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+3.9758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.154
_reflns_number_gt                1887
_reflns_number_total             2668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5478.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226473
_cod_database_fobs_code          2226473