<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric triamide
Pourayoubi, Mehrdad; Rostami Chaijan, Mahnaz; Torre-Fernández, Laura; García-Granda, Santiago; Acta Crystallographica Section E 67 (2011) o1031–; doi:10.1107/S1600536811011275

data_2230086
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric
 triamide
;
_journal_coeditor_code           NG5139
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1031
_journal_paper_doi               10.1107/S1600536811011275
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H25 N4 O4 P'
_chemical_formula_moiety         'C23 H25 N4 O4 P'
_chemical_formula_sum            'C23 H25 N4 O4 P'
_chemical_formula_weight         452.44
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N'</i>-dimethyl-<i>N</i>''-
(4-nitrobenzoyl)phosphoric 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
_cell_angle_alpha                77.184(3)
_cell_angle_beta                 81.289(4)
_cell_angle_gamma                71.928(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3526(5)
_cell_length_b                   11.8150(5)
_cell_length_c                   12.2668(4)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    296.9(2)
_cell_measurement_theta_max      70.4732
_cell_measurement_theta_min      3.7071
_cell_volume                     1117.70(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296.9(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8669
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.60
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0073(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3779
_reflns_number_total             4203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5139.cif
_cod_data_source_block           I
_cod_database_code               2230086
_cod_database_fobs_code          2230086