3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-6-bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
Ouzidan, Younes; Kandri Rodi, Youssef; Fronczek, Frank R.; Venkatraman, Ramaiyer; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o890–o891; doi:10.1107/S1600536811009123

data_2229619
_publ_section_title
;
 3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-6-bromo-2-phenyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
;
_journal_coeditor_code           DN2663
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o890
_journal_page_last               o891
_journal_paper_doi               10.1107/S1600536811009123
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H17 Br N6'
_chemical_formula_moiety         'C22 H17 Br N6'
_chemical_formula_sum            'C22 H17 Br N6'
_chemical_formula_weight         445.33
_chemical_name_systematic
;
3-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-6-bromo-2-phenyl-
3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 93.922(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.122(6)
_cell_length_b                   5.8358(10)
_cell_length_c                   15.988(3)
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    93.0(5)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     3827.8(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)'
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      93.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14153
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.00033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4016
_reflns_number_total             7510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2663.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229619
_cod_database_fobs_code          2229619