6-Bromo-2-methyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
Bouayad, Kaoutar; Kandri Rodi, Youssef; El Ghadraoui, El Houcine; Mague, Joel T.; Essassi, El Mokhtar; Zouihri, Hafid; IUCrData 1 (2016) x160766–; doi:10.1107/S2414314616007665

data_1543342
_publ_section_title
;
 6-Bromo-2-methyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
;
_journal_coeditor_code           HB4043
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160766
_journal_paper_doi               10.1107/S2414314616007665
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H6 Br N3'
_chemical_formula_moiety         'C7 H6 Br N3'
_chemical_formula_sum            'C7 H6 Br N3'
_chemical_formula_weight         212.06
_chemical_name_systematic
;
6-Bromo-2-methyl-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX3 v2015.9-0'
_cell_angle_alpha                90
_cell_angle_beta                 98.8890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0395(12)
_cell_length_b                   6.4734(7)
_cell_length_c                   11.1397(12)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6440
_cell_measurement_theta_min      2.8251
_cell_volume                     786.52(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        28.300
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1578
_reflns_number_total             2117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1543342
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.734
_shelx_hkl_checksum              48169
_shelx_res_checksum              67553
_cod_database_fobs_code 1543342