<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(2-phenylacetyl)phosphoric triamide
Pourayoubi, Mehrdad; Shoghpour, Samad; Torre-Fernández, Laura; García-Granda, Santiago; Acta Crystallographica Section E 67 (2011) o3425–o3426; doi:10.1107/S1600536811049178

data_2232674
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(2-phenylacetyl)phosphoric
 triamide
;
_journal_coeditor_code           FY2027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3425
_journal_page_last               o3426
_journal_paper_doi               10.1107/S1600536811049178
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H28 N3 O2 P'
_chemical_formula_moiety         'C24 H28 N3 O2 P'
_chemical_formula_sum            'C24 H28 N3 O2 P'
_chemical_formula_weight         421.46
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-
(2-phenylacetyl)phosphoric triamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 118.646(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4823(4)
_cell_length_b                   10.3535(3)
_cell_length_c                   20.0392(5)
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      70.4394
_cell_measurement_theta_min      3.5850
_cell_volume                     2272.78(13)
_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) and ORTEP-3 (Farrugia, 1997)'
_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      119.9(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10604
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.57
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1170P)^2^+2.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                3366
_reflns_number_total             4244
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232674
_cod_database_fobs_code          2232674