<i>O</i>-Phenyl (<i>tert</i>-butylamido)(<i>p</i>-tolylamido)phosphinate
Pourayoubi, Mehrdad; Rheingold, Arnold L.; Chen, Chao; Karimi Ahmadabad, Fatemeh; Tarahhomi, Atekeh; Acta Crystallographica Section E 67 (2011) o3405–o3406; doi:10.1107/S1600536811048537

data_2232988
_publ_section_title
;
 <i>O</i>-Phenyl (<i>tert</i>-butylamido)(<i>p</i>-tolylamido)phosphinate
;
_journal_coeditor_code           WM2550
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3405
_journal_page_last               o3406
_journal_paper_doi               10.1107/S1600536811048537
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H23 N2 O2 P'
_chemical_formula_moiety         'C17 H23 N2 O2 P'
_chemical_formula_sum            'C17 H23 N2 O2 P'
_chemical_formula_weight         318.34
_chemical_name_systematic
;
<i>O</i>-Phenyl (<i>tert</i>-butylamido)(<i>p</i>-tolylamido)phosphinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.332(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.412(5)
_cell_length_b                   9.519(4)
_cell_length_c                   15.768(6)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.52
_cell_volume                     1659.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
'CELL_NOW (Sheldrick, 2008<i>a</i>) and SAINT (Bruker, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008<i>b</i>) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       0.0051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0886
_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^)+(0.0320P)^2^+5.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                2497
_reflns_number_total             18075
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2550.cif
_cod_data_source_block           I
_cod_original_cell_volume        1659.5(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232988
_cod_database_fobs_code          2232988