(<i>R</i>,<i>S</i>)-Diethyl {[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-ylamino](phenyl)methyl}phosphonate
Yin, Li-He; Wan, Rong; Wu, Wen-Yuan; Wang, Bin; Wang, Jin-Tang; Acta Crystallographica Section E 63 (2007) o4648–o4648; doi:10.1107/S1600536807056632

data_2216558
_publ_section_title
;(<i>R</i>,<i>S</i>)-Diethyl
 {[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-ylamino](phenyl)methyl}phosphonate
;
_journal_coeditor_code           HK2370
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4648
_journal_page_last               o4648
_journal_paper_doi               10.1107/S1600536807056632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H20 Cl2 N3 O3 P S'
_chemical_formula_moiety         'C19 H20 Cl2 N3 O3 P S'
_chemical_formula_sum            'C19 H20 Cl2 N3 O3 P S'
_chemical_formula_weight         472.31
_chemical_melting_point          .453E-305
_chemical_name_systematic
;(R,S)-Diethyl
{[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-ylamino](phenyl)methyl}phosphonate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4870(17)
_cell_length_b                   16.530(3)
_cell_length_c                   15.703(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2196.3(7)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4609
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4312
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1265P)^2^+1.3578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                3145
_reflns_number_total             4312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2370.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216558
_cod_database_fobs_code          2216558