1-(4-Nitrophenyl)-2-({4-phenyl-5-[(<i>p</i>-tolyloxy)methyl]-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
Al-Taifi, Elham A.; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Jasinski, Jerry P.; IUCrData 1 (2016) x161533–; doi:10.1107/S2414314616015339

data_1544252
_publ_section_title
;
 1-(4-Nitrophenyl)-2-({4-phenyl-5-[(<i>p</i>-tolyloxy)methyl]-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
;
_journal_coeditor_code           SJ4062
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161533
_journal_paper_doi               10.1107/S2414314616015339
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H21 N5 O4 S'
_chemical_formula_moiety         'C24 H21 N5 O4 S'
_chemical_formula_sum            'C24 H21 N5 O4 S'
_chemical_formula_weight         475.52
_chemical_name_systematic
1-(4-Nitrophenyl)-2-({4-phenyl-5-[(<i>p</i>-tolyloxy)methyl]-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                115.507(6)
_cell_angle_beta                 93.532(4)
_cell_angle_gamma                96.914(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2241(4)
_cell_length_b                   12.2161(7)
_cell_length_c                   12.3952(8)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4660
_cell_measurement_theta_min      4.0590
_cell_volume                     1106.77(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7218
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.410
_diffrn_reflns_theta_min         3.984
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0525P)^2^+0.2923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3685
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4062sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1106.76(12)
_cod_database_code               1544252
_cod_database_fobs_code          1544252
_shelx_hkl_checksum              24634
_shelx_res_checksum              50406