Endo-Effect-Driven Regioselectivity in the Cyclopalladation of (S)-2-tert-Butyl-4-phenyl-2-oxazoline
Mawo, Relindis Y.; Mustakim, Sheikh; Young, Jr., Victor G.; Hoffmann, Mark R.; Smoliakova, Irina P.; Organometallics 26 (2007) 1801–; doi:10.1021/om061132p

data_4082254
_publ_section_title
;
 Endo-Effect-Driven Regioselectivity in the Cyclopalladation of
 (S)-2-tert-Butyl-4-phenyl-2-oxazoline
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1801
_journal_paper_doi               10.1021/om061132p
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C31 H30 Cl N O P Pd), H2 O'
_chemical_formula_sum            'C31 H31.5 Cl N O1.25 P Pd'
_chemical_formula_weight         610.89
_chemical_name_common            cmc0431a
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.1594(15)
_cell_length_b                   20.725(2)
_cell_length_c                   37.503(5)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    95(1)
_cell_measurement_theta_max      17.162
_cell_measurement_theta_min      2.16
_cell_volume                     11005(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Double diamond'
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            134107
_diffrn_reflns_theta_full        17.22
_diffrn_reflns_theta_max         17.22
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         19537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+4.8481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                16631
_reflns_number_total             19537
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4072915
_cod_data_source_file            om061132psup1.cif
_cod_data_source_block           cmc0431a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

This entry is a duplicate of COD entry 4072915. Z values, chemical formula,
weight were modified in the main entry in order to generate correct SMILES.
To avoid confusion, the same changes were applied in this entry as well.

2015-02-27,
Antanas Vaitkus
;
_cod_original_formula_sum        'C124 H126 Cl4 N4 O5 P4 Pd4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     2443.57
_cod_database_code               4082254