<i>N</i>-[4-Acetyl-5-isobutyl-5-(2-<i>p</i>-tolylpropyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide ethyl acetate hemisolvate
Loughzail, Mohamed; Mazoir, Noureddine; Maya, Celia M.; Berraho, Moha; Benharref, Ahmed; Bouhmaida, Nouzha; Acta Crystallographica Section E 65 (2009) o4–; doi:10.1107/S1600536808039998

data_2220485
_publ_section_title
;<i>N</i>-[4-Acetyl-5-isobutyl-5-(2-<i>p</i>-tolylpropyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
 ethyl acetate hemisolvate
;
_journal_coeditor_code           FJ2168
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4
_journal_paper_doi               10.1107/S1600536808039998
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H29 N3 O2 S, 0.5C4 H8 O2'
_chemical_formula_moiety         'C20 H29 N3 O2 S, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C22 H33 N3 O3 S'
_chemical_formula_weight         419.57
_chemical_name_systematic
;<i>N</i>-[4-Acetyl-5-isobutyl-5-(2-p-tolylpropyl)-4,5-dihydro-1,3,4-thiadiazol-
2-yl]acetamide
 ethyl acetate hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8713(3)
_cell_length_b                   12.7587(5)
_cell_length_c                   22.9688(9)
_cell_measurement_reflns_used    13322
_cell_measurement_temperature    295
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.57
_cell_volume                     2306.39(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker X8 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.95
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.5861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                6688
_reflns_number_total             7243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220485
_cod_database_fobs_code          2220485