<i>N</i>-[1-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)-2-phenylethyl]acetamide
P. Sakthivel; P. S. Joseph; P. Thomas Muthiah; K. Sethusankar; S. Thennarasu; Acta Crystallographica Section E 64 (2008) o216–o216; doi:10.1107/S1600536807064823

data_2217047
_publ_section_title
<i>N</i>-[1-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)-2-phenylethyl]acetamide
_journal_coeditor_code           GD2020
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o216
_journal_page_last               o216
_journal_paper_doi               10.1107/S1600536807064823
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H22 N4 O3 S'
_chemical_formula_moiety         'C17 H22 N4 O3 S'
_chemical_formula_sum            'C17 H22 N4 O3 S'
_chemical_formula_weight         362.46
_chemical_name_common            thiadiazole
_chemical_name_systematic
N-[1-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)-2-phenylethyl]acetamide
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3623(9)
_cell_length_b                   14.1565(7)
_cell_length_c                   14.1386(7)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.309
_cell_measurement_theta_min      2.218
_cell_volume                     3675.3(3)
_computing_cell_refinement       'APEX2 and SAINT-NT (Bruker,2004)'
_computing_data_collection       'APEX2 (Bruker,2004)'
_computing_data_reduction        'SAINT-NT and XPREP (Bruker,2004)'
_computing_molecular_graphics    'ORTEP32 in WinGX (Farrugia, 1999)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS (Kappa Apex2) diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81394
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.6574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3358
_reflns_number_total             5439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd2020.cif
_cod_data_source_block           I
_cod_database_code               2217047
_cod_database_fobs_code          2217047