1-(2'-Ethoxy-4'-fluoro-[1,1'-biphenyl]-4-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole
Gilandoust, Maryam; Naveen, S.; Harsha, K. B.; Lokanath, N. K.; Rangappa, K. S.; IUCrData 1 (2016) x161712–; doi:10.1107/S2414314616017120

data_1544397
_publ_section_title
;
 1-(2'-Ethoxy-4'-fluoro-[1,1'-biphenyl]-4-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           HG4017
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161712
_journal_paper_doi               10.1107/S2414314616017120
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C22 H18 F N3 O'
_chemical_formula_moiety         'C22 H18 F N3 O'
_chemical_formula_sum            'C22 H18 F N3 O'
_chemical_formula_weight         359.39
_chemical_name_systematic
;
1-(2'-Ethoxy-4'-fluoro-[1,1'-biphenyl]-4-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.828(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.392(3)
_cell_length_b                   5.9336(8)
_cell_length_c                   12.3651(16)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.49
_cell_measurement_theta_min      7.18
_cell_volume                     1757.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12946
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.49
_diffrn_reflns_theta_max         64.49
_diffrn_reflns_theta_min         7.18
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.0014(4)
_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   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+0.0093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                2093
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg4017sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544397
_cod_database_fobs_code          1544397