Diisopropyl [(4-methoxybenzamido)(<i>p</i>-tolyl)methyl]phosphonate
Fang, Hua; Wang, Guang-Qin; Chen, Wei-Zhu; Yi, Rui-Zao; Hong, Zhuan; Acta Crystallographica Section E 70 (2014) o428–; doi:10.1107/S1600536814004413

data_2239219
_publ_section_title
;
 Diisopropyl [(4-methoxybenzamido)(<i>p</i>-tolyl)methyl]phosphonate
;
_journal_coeditor_code           LH5691
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o428
_journal_paper_doi               10.1107/S1600536814004413
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H30 N O5 P'
_chemical_formula_moiety         'C22 H30 N O5 P'
_chemical_formula_sum            'C22 H30 N O5 P'
_chemical_formula_weight         419.44
_chemical_name_systematic
;
Diisopropyl [(4-methoxybenzamido)(<i>p</i>-tolyl)methyl]phosphonate
;
_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                73.389(5)
_cell_angle_beta                 76.324(5)
_cell_angle_gamma                78.609(5)
_cell_formula_units_Z            4
_cell_length_a                   12.4900(7)
_cell_length_b                   14.0338(8)
_cell_length_c                   14.5693(9)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.28
_cell_volume                     2354.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                4850
_reflns_number_total             7970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5691sup1.cif
_cod_data_source_block           I
_cod_database_code               2239219
_cod_database_fobs_code          2239219