<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(methylsulfonyl)phosphoric triamide
Pourayoubi, Mehrdad; Sadeghi Seraji, Sepideh; Bruno, Giuseppe; Amiri Rudbari, Hadi; Acta Crystallographica Section E 67 (2011) o1285–; doi:10.1107/S1600536811015832

data_2230395
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(methylsulfonyl)phosphoric
 triamide
;
_journal_coeditor_code           JJ2084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1285
_journal_paper_doi               10.1107/S1600536811015832
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H24 N3 O3 P S'
_chemical_formula_moiety         'C17 H24 N3 O3 P S'
_chemical_formula_sum            'C17 H24 N3 O3 P S'
_chemical_formula_weight         381.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-
<i>N</i>''-(methylsulfonyl)phosphoric triamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5343(4)
_cell_length_b                   10.1800(5)
_cell_length_c                   22.0455(10)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.56
_cell_volume                     1915.29(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65627
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details 'Flack (1983), <b>1769 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0564P)^2^+0.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3937
_reflns_number_total             4155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2084.cif
_cod_data_source_block           I
_cod_database_code               2230395
_cod_database_fobs_code          2230395