(2<i>R</i>)-<i>N</i>-[5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cinnamoylamino)propanamide
Li, Shao-Hua; Huang, Hui-Ming; Kuang, Bin-Hai; Tu, Guo-Gang; Liu, Cheng-Mei; Acta Crystallographica Section E 64 (2008) o2006–; doi:10.1107/S1600536808030353

data_2219584
_publ_section_title
(2<i>R</i>)-<i>N</i>-[5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(cinnamoylamino)propanamide
_journal_coeditor_code           GW2052
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2006
_journal_paper_doi               10.1107/S1600536808030353
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H17 Cl N4 O2 S'
_chemical_formula_moiety         'C20 H17 Cl N4 O2 S'
_chemical_formula_sum            'C20 H17 Cl N4 O2 S'
_chemical_formula_weight         412.89
_chemical_melting_point          480
_chemical_name_systematic
;
(2<i>R</i>)-<i>N</i>-[5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-
(cinnamoylamino)propanamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6324(15)
_cell_length_b                   8.575(2)
_cell_length_c                   34.367(8)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.38
_cell_volume                     1954.5(8)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'APEX2 (Bruker, 2004)'
_computing_publication_material
'APEX2 (Bruker, 2004) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            14721
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_details 'Flack (1983), 1876 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0226P)^2^+0.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2807
_reflns_number_total             4706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1954.6(8)
_cod_database_code               2219584
_cod_database_fobs_code          2219584