2-Benzoylamino-<i>N</i>-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]ethanamide
Huang, Hui-Ming; Luo, Shi-Yuan; Li, Shao-Hua; Liu, Cheng-Mei; Tu, Guo-Gang; Acta Crystallographica Section E 65 (2009) o325–; doi:10.1107/S160053680900124X

data_2220946
_publ_section_title
;
 2-Benzoylamino-<i>N</i>-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]ethanamide
;
_journal_coeditor_code           WN2304
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o325
_journal_paper_doi               10.1107/S160053680900124X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H13 Br N4 O2 S'
_chemical_formula_moiety         'C17 H13 Br N4 O2 S'
_chemical_formula_sum            'C17 H13 Br N4 O2 S'
_chemical_formula_weight         417.28
_chemical_name_systematic
;
2-Benzoylamino-<i>N</i>-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]ethanamide
;
_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                113.334(17)
_cell_angle_beta                 94.018(19)
_cell_angle_gamma                92.78(2)
_cell_formula_units_Z            2
_cell_length_a                   4.020(4)
_cell_length_b                   13.706(9)
_cell_length_c                   16.210(5)
_cell_measurement_reflns_used    1179
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.57
_cell_volume                     815.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'APEX2 (Bruker, 2004)'
_computing_publication_material
'APEX2 (Bruker, 2004) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420.0
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.395
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1951P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                1097
_reflns_number_total             2592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2304.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220946
_cod_database_fobs_code          2220946