Modular Synthesis of a New Class of Bis(amino-oxazoline) Using Palladium-Catalyzed Buchwald−Hartwig Amination Methodology
Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Sore, Nicholas T.; Rath, Rakesh K.; McFarlane, William; Harrington, Ross W.; Clegg, William; Organometallics 25 (2006) 4341–; doi:10.1021/om0602714

data_4075426
_publ_section_title
;
 Modular Synthesis of a New Class of Bis(amino-oxazoline) Using
 Palladium-Catalyzed Buchwald&#x2212;Hartwig Amination Methodology
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4341
_journal_paper_doi               10.1021/om0602714
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C36 H38 N4 O2'
_chemical_formula_sum            'C36 H38 N4 O2'
_chemical_formula_weight         558.70
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.120(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5149(16)
_cell_length_b                   9.3288(7)
_cell_length_c                   10.5748(10)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1539.3(2)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14339
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.132(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0852P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                1495
_reflns_number_total             1662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0602714si20060328_094232.cif
_cod_data_source_block           sd188_compound6a
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4075426