2-(<i>o</i>-Tolyloxy)-<i>N</i>-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
Jun-Yan Zhan; De-Jun Xiong; Yan-Gang Wang; Hai-Bing Li; Acta Crystallographica Section E 63 (2007) o2184–o2185; doi:10.1107/S1600536807014389

data_2213113
_publ_section_title
2-(<i>o</i>-Tolyloxy)-<i>N</i>-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
_journal_coeditor_code           BG2038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2184
_journal_page_last               o2185
_journal_paper_doi               10.1107/S1600536807014389
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H10 F3 N3 O2 S'
_chemical_formula_moiety         'C12 H10 F3 N3 O2 S'
_chemical_formula_sum            'C12 H10 F3 N3 O2 S'
_chemical_formula_weight         317.29
_chemical_name_systematic
;
2-(o-Tolyloxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]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           SHELXL97
_cell_angle_alpha                108.030(4)
_cell_angle_beta                 101.762(4)
_cell_angle_gamma                94.381(4)
_cell_formula_units_Z            2
_cell_length_a                   8.347(2)
_cell_length_b                   9.430(2)
_cell_length_c                   9.493(2)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.30
_cell_volume                     687.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3448
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0956P)^2^+0.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                2061
_reflns_number_total             2385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2038.cif
_cod_data_source_block           I
_cod_database_code               2213113
_cod_database_fobs_code          2213113