Templated Rearrangement of Silylated Benzoxazolin-2-ones: A Novel Tridentate (ONO)2-Chelating Ligand System
Wagler, Jörg; Hill, Anthony F.; Organometallics 26 (2007) 3630–; doi:10.1021/om700416b

data_4073520
_publ_section_title
;
 Templated Rearrangement of Silylated Benzoxazolin-2-ones:&#x00A0; A Novel
 Tridentate (ONO)2-Chelating Ligand System
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3630
_journal_paper_doi               10.1021/om700416b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C31 H23 N5 O6 Si'
_chemical_formula_sum            'C31 H23 N5 O6 Si'
_chemical_formula_weight         589.63
_chemical_name_systematic
;
 [N-(o-Oxyphenyl)-benzoxazolin-2-on-1-yl-carboxamido](benzoxazolin-2-on-1-yl)
 phenylsilicon N-methylimidazole complex
;
_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                65.8480(10)
_cell_angle_beta                 80.353(2)
_cell_angle_gamma                74.7440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8488(2)
_cell_length_b                   12.2068(4)
_cell_length_c                   12.6570(3)
_cell_measurement_reflns_used    55601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.728
_cell_measurement_theta_min      2.546
_cell_volume                     1336.42(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46764
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7605
_reflns_number_total             9249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700416b-file002.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073520