<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloroacetyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric triamide
Pourayoubi, Mehrdad; Keikha, Mojtaba; Nečas, Marek; Acta Crystallographica Section E 67 (2011) o2439–; doi:10.1107/S1600536811033204

data_2231601
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloroacetyl)-<i>N</i>,<i>N</i>'-dimethylphosphoric
 triamide
;
_journal_coeditor_code           LH5303
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2439
_journal_paper_doi               10.1107/S1600536811033204
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 Cl N3 O2 P'
_chemical_formula_moiety         'C18 H23 Cl N3 O2 P'
_chemical_formula_sum            'C18 H23 Cl N3 O2 P'
_chemical_formula_weight         379.81
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>''-(2-chloroacetyl)-<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                89.509(6)
_cell_angle_beta                 74.945(7)
_cell_angle_gamma                79.921(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5891(8)
_cell_length_b                   9.9259(7)
_cell_length_c                   10.2543(8)
_cell_measurement_reflns_used    3547
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5981
_cell_measurement_theta_min      3.1355
_cell_volume                     927.27(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.4353
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0449P)^2^+0.0312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                2594
_reflns_number_total             3253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5303.cif
_cod_data_source_block           I
_cod_original_cell_volume        927.27(12)
_cod_database_code               2231601
_cod_database_fobs_code          2231601