<i>N</i>-(5-Ethoxy-1,3,4-thiadiazol-2-yl)benzamide
Kang, Sung Kwon; Cho, Nam Sook; Jeon, Min Kyeong; Acta Crystallographica Section E 68 (2012) o544–; doi:10.1107/S1600536812002978

data_2233538
_publ_section_title
;
 <i>N</i>-(5-Ethoxy-1,3,4-thiadiazol-2-yl)benzamide
;
_journal_coeditor_code           IS5058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o544
_journal_paper_doi               10.1107/S1600536812002978
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H11 N3 O2 S'
_chemical_formula_moiety         'C11 H11 N3 O2 S'
_chemical_formula_sum            'C11 H11 N3 O2 S'
_chemical_formula_weight         249.29
_chemical_name_systematic
;
<i>N</i>-(5-Ethoxy-1,3,4-thiadiazol-2-yl)benzamide
;
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9797(5)
_cell_length_b                   20.138(3)
_cell_length_c                   14.4305(18)
_cell_measurement_reflns_used    1448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      2.82
_cell_volume                     1155.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22225
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1287
_reflns_number_total             2891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5058.cif
_cod_data_source_block           I
_cod_original_cell_volume        1155.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233538
_cod_database_fobs_code          2233538