<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric triamide
Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Saneei, Anahid; Acta Crystallographica Section E 67 (2011) o663–o664; doi:10.1107/S1600536811005423

data_2229449
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric
 triamide
;
_journal_coeditor_code           LH5205
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o663
_journal_page_last               o664
_journal_paper_doi               10.1107/S1600536811005423
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H21 Cl F2 N3 O2 P'
_chemical_formula_moiety         'C18 H21 Cl F2 N3 O2 P'
_chemical_formula_sum            'C18 H21 Cl F2 N3 O2 P'
_chemical_formula_weight         415.80
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloro-2,2-difluoroacetyl)-
<i>N</i>,<i>N</i>'-dimethylphosphoric triamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.743(2)
_cell_angle_beta                 67.294(2)
_cell_angle_gamma                63.265(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3059(9)
_cell_length_b                   10.5030(9)
_cell_length_c                   10.9473(9)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.31
_cell_volume                     962.15(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9258
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0309P)^2^+1.6759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3359
_reflns_number_total             4148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5205.cif
_cod_data_source_block           I
_cod_database_code               2229449
_cod_database_fobs_code          2229449