<i>N</i>-(2,6-Dimethylphenyl)-2-(2-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}phenoxy)acetamide
Yin, Jun; Xing, Zhi-Tao; Wang, Hai-Bo; Ding, Wei-Lin; Wang, Pin-Liang; Acta Crystallographica Section E 63 (2007) o1683–o1684; doi:10.1107/S1600536807010331

data_2212891
_publ_section_title
<i>N</i>-(2,6-Dimethylphenyl)-2-(2-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl}phenoxy)acetamide
_journal_coeditor_code           HB2313
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1683
_journal_page_last               o1684
_journal_paper_doi               10.1107/S1600536807010331
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H23 N3 O3 S'
_chemical_formula_moiety         'C25 H23 N3 O3 S'
_chemical_formula_sum            'C25 H23 N3 O3 S'
_chemical_formula_weight         445.52
_chemical_name_systematic
;
N-(2,6-Dimethylphenyl)-2-(2-{3-[4-(methylsulfanyl)phenyl]-1,2,4-oxadiazol-
5-yl}phenoxy)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.34(3)
_cell_angle_beta                 81.45(3)
_cell_angle_gamma                66.66(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6160(17)
_cell_length_b                   9.2900(19)
_cell_length_c                   15.225(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1105.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4644
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0535
_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^)+(0.056P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2514
_reflns_number_total             4339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2313.cif
_cod_data_source_block           I
_cod_original_cell_volume        1105.4(4)
_cod_database_code               2212891
_cod_database_fobs_code          2212891