(2<i>R</i>)-2-Cinnamoylamino-<i>N</i>-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
Li, Shao-Hua; Li, Gang; Huang, Hui-Ming; Tu, Guo-Gang; Liu, Cheng-Mei; Acta Crystallographica Section E 64 (2008) o1887–; doi:10.1107/S1600536808027803

data_2219626
_publ_section_title
(2<i>R</i>)-2-Cinnamoylamino-<i>N</i>-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
_journal_coeditor_code           IM2079
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1887
_journal_paper_doi               10.1107/S1600536808027803
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H20 N4 O3 S'
_chemical_formula_moiety         'C21 H20 N4 O3 S'
_chemical_formula_sum            'C21 H20 N4 O3 S'
_chemical_formula_weight         408.48
_chemical_melting_point          450
_chemical_name_systematic
;
(2<i>R</i>)-2-Cinnamoylamino-<i>N</i>-[5-(4-methoxyphenyl)
-1,3,4-thiadiazol-2-yl]propanamide
;
_space_group_IT_number           1
_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                79.587(4)
_cell_angle_beta                 83.253(4)
_cell_angle_gamma                65.458(4)
_cell_formula_units_Z            2
_cell_length_a                   9.082(3)
_cell_length_b                   9.849(3)
_cell_length_c                   13.644(4)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1090.7(6)
_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 0.921
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2735
_reflns_number_total             3553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1090.8(5)
_cod_database_code               2219626
_cod_database_fobs_code          2219626