<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-dicyclohexylphosphoric triamide
Pourayoubi, Mehrdad; Rostami Chaijan, Mahnaz; Torre-Fernández, Laura; García-Granda, Santiago; Acta Crystallographica Section E 67 (2011) o1360–; doi:10.1107/S1600536811016679

data_2230405
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-dicyclohexylphosphoric triamide
;
_journal_coeditor_code           LD2010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1360
_journal_paper_doi               10.1107/S1600536811016679
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H30 N3 O2 P'
_chemical_formula_moiety         'C19 H30 N3 O2 P'
_chemical_formula_sum            'C19 H30 N3 O2 P'
_chemical_formula_weight         363.43
_chemical_name_systematic
;
<i>N</i>-Benzoyl-<i>N</i>',<i>N</i>''-dicyclohexylphosphoric triamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 121.955(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9904(17)
_cell_length_b                   5.1503(2)
_cell_length_c                   21.1125(18)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1451
_cell_measurement_theta_min      4.2128
_cell_volume                     1936.5(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2758
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.28
_diffrn_reflns_theta_min         4.80
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details 'Flack (1983), <b>908 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                2294
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        1936.5(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2230405
_cod_database_fobs_code          2230405