3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole
Ben Othman, Raja; Marchivie, Mathieu; Suzenet, Franck; Routier, Sylvain; Acta Crystallographica Section E 70 (2014) o622–o623; doi:10.1107/S1600536814008204

data_2239516
_publ_section_title
;
 3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole
;
_journal_coeditor_code           SU2718
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o622
_journal_page_last               o623
_journal_paper_doi               10.1107/S1600536814008204
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H15 N3 O1 S'
_chemical_formula_moiety         'C20 H15 N3 O1 S'
_chemical_formula_sum            'C20 H15 N3 O S'
_chemical_formula_weight         345.41
_chemical_name_systematic
;
3-[(4-Phenoxyphenyl)sulfanyl]-5-phenyl-1<i>H</i>-1,2,4-triazole
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2908 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.131(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6112(12)
_cell_length_b                   5.8445(5)
_cell_length_c                   17.5415(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1700.5(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Bruker--Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'profile data from \f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44120
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.290
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+1.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2333
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2718sup1.cif
_cod_data_source_block           I
_cod_database_code               2239516
_cod_database_fobs_code          2239516
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           .2013