<i>N</i>,<i>N</i>-Dibenzyl-<i>O</i>,<i>O</i>'-dimethyl thiophosphate
Raissi Shabari, Akbar; Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Babiak, Michal; Acta Crystallographica Section E 68 (2012) o3074–; doi:10.1107/S1600536812041220

data_2236462
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dibenzyl-<i>O</i>,<i>O</i>'-dimethyl thiophosphate
;
_journal_coeditor_code           LH5538
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3074
_journal_paper_doi               10.1107/S1600536812041220
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H20 N O2 P S'
_chemical_formula_moiety         'C16 H20 N O2 P S'
_chemical_formula_sum            'C16 H20 N O2 P S'
_chemical_formula_weight         321.36
_chemical_name_common
;
<i>N</i>,<i>N</i>-Dibenzyl-<i>O</i>,<i>O</i>'-dimethyl thiophosphate
;
_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                   6.8377(3)
_cell_length_b                   8.1115(4)
_cell_length_c                   28.6187(16)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.6427
_cell_measurement_theta_min      3.0599
_cell_volume                     1587.31(14)
_computing_cell_refinement
;
CrysAlis CCD (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 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scan'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.308
_refine_ls_abs_structure_details 'Flack (1983), 982 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2747
_reflns_number_total             3010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5538.cif
_cod_data_source_block           I
_cod_database_code               2236462
_cod_database_fobs_code          2236462