<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,4-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric triamide
Pourayoubi, Mehrdad; Shoghpour, Samad; Torre-Fernández, Laura; García-Granda, Santiago; Acta Crystallographica Section E 68 (2012) o270–o271; doi:10.1107/S1600536811055115

data_2233447
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,4-difluorobenzoyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric
 triamide
;
_journal_coeditor_code           FY2035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o270
_journal_page_last               o271
_journal_paper_doi               10.1107/S1600536811055115
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H24 F2 N3 O2 P'
_chemical_formula_moiety         'C23 H24 F2 N3 O2 P'
_chemical_formula_sum            'C23 H24 F2 N3 O2 P'
_chemical_formula_weight         443.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2,4-difluorobenzoyl)-
<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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.523(7)
_cell_angle_beta                 72.495(5)
_cell_angle_gamma                70.197(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3619(6)
_cell_length_b                   10.7721(10)
_cell_length_c                   11.6433(8)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      70.5746
_cell_measurement_theta_min      4.1174
_cell_volume                     1126.65(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'WinGX (Farrugia, 1999) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Agilent Xcalibur Gemini R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10022
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.71
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                2758
_reflns_number_total             4209
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1126.65(15)
_cod_database_code               2233447
_cod_database_fobs_code          2233447