1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole
Sahbi, Azzeddine; Fichtali, Ismail; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Kandri Rodi, Youssef; IUCrData 2 (2017) x170944–; doi:10.1107/S2414314617009440

data_1546647
_publ_section_title
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 1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole
;
_journal_coeditor_code           VM4024
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170944
_journal_paper_doi               10.1107/S2414314617009440
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H15 N5'
_chemical_formula_moiety         'C17 H15 N5'
_chemical_formula_sum            'C17 H15 N5'
_chemical_formula_weight         289.34
_chemical_name_systematic
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1-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-1,3-benzodiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.4510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.34830(10)
_cell_length_b                   14.1861(4)
_cell_length_c                   19.1408(5)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.3826
_cell_measurement_theta_min      3.8903
_cell_volume                     1439.98(6)
_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
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10936
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_min         3.890
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0421P)^2^+0.4698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2427
_reflns_number_total             2817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4024sup1.cif
_cod_data_source_block           I
_cod_database_code               1546647
_cod_database_fobs_code          1546647
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              45463
_shelx_res_checksum              87878