6-Bromo-2-(4-chlorophenyl)-3-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
Bourichi, Selma; Kandri Rodi, Youssef; Hökelek, Tuncer; Chakroune, Said; Ouzidan, Younes; Capet, Frédéric; IUCrData 4 (2019) x190053–; doi:10.1107/S2414314619000531

data_1550481
_publ_section_title
;
 6-Bromo-2-(4-chlorophenyl)-3-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
;
_journal_coeditor_code           HB4278
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190053
_journal_paper_doi               10.1107/S2414314619000531
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C23 H26 Br Cl N6'
_chemical_formula_moiety         'C23 H26 Br Cl N6'
_chemical_formula_sum            'C23 H26 Br Cl N6'
_chemical_formula_weight         501.86
_chemical_name_systematic
6-Bromo-2-(4-chlorophenyl)-3-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.551(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.252(3)
_cell_length_b                   5.3787(9)
_cell_length_c                   27.109(4)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      2.51
_cell_volume                     2369.6(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012) and PLATON (Spek,
2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26673
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         1.455
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+3.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2265
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4278sup1.cif
_cod_data_source_block           I
_cod_database_code               1550481
_cod_database_fobs_code          1550481
_shelx_hkl_checksum              55750
_shelx_res_checksum              75295