2-({4-[4-(1<i>H</i>-Benzimidazol-2-yl)phenyl]-1<i>H</i>-1,2,3-triazol-1-yl}methoxy)ethanol
Ouahrouch, Abdelaaziz; Taourirte, Moha; Lazrek, Hassan B.; Bats, Jan W.; Engels, Joachim W.; Acta Crystallographica Section E 68 (2012) o1908–; doi:10.1107/S1600536812023410

data_2235169
_publ_section_title
;
 2-({4-[4-(1<i>H</i>-Benzimidazol-2-yl)phenyl]-1<i>H</i>-1,2,3-triazol-1-yl}methoxy)ethanol
;
_journal_coeditor_code           NC2282
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1908
_journal_paper_doi               10.1107/S1600536812023410
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H17 N5 O2'
_chemical_formula_moiety         'C18 H17 N5 O2'
_chemical_formula_sum            'C18 H17 N5 O2'
_chemical_formula_weight         335.37
_chemical_name_systematic
;
2-({4-[4-(1<i>H</i>-Benzimidazol-2-yl)phenyl]-1<i>H</i>-
1,2,3-triazol-1-yl}methoxy)ethanol
;
_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                90.00
_cell_angle_beta                 99.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4449(5)
_cell_length_b                   7.7754(4)
_cell_length_c                   20.2119(10)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1619.65(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15768
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         270
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.0056(7)
_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   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0587
_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^)+(0.023P)^2^+0.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2562
_reflns_number_total             3295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2282.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235169
_cod_database_fobs_code          2235169