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_4075428
_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         'C39 H36 N4 O2'
_chemical_formula_sum            'C39 H36 N4 O2'
_chemical_formula_weight         592.72
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.546(2)
_cell_angle_beta                 102.527(2)
_cell_angle_gamma                90.104(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9081(15)
_cell_length_b                   11.1339(17)
_cell_length_c                   14.528(2)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      3.8
_cell_volume                     1553.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84620
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10537
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     707
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0900P)^2^+1.1673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                5028
_reflns_number_total             5652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0602714si20060328_094232.cif
_cod_data_source_block           sd195_compound6h
_cod_original_cell_volume        1553.8(4)
_cod_database_code               4075428