3,3'-oxazolidinyl-substituted 2,2'-biphenyldiols: novel tropos ligands with a large induction on the chiral axis.
Wünnemann, Stefan; Fröhlich, Roland; Hoppe, Dieter; Organic letters 8 (2006) 2455–2458; doi:10.1021/ol060528u

data_1505955
_publ_section_title
;
 3,3'-oxazolidinyl-substituted 2,2'-biphenyldiols: novel tropos ligands
 with a large induction on the chiral axis.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2455
_journal_page_last               2458
_journal_paper_doi               10.1021/ol060528u
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C54 H67 N2 O10 P S2'
_chemical_formula_weight         999.19
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.16(1)
_cell_angle_beta                 90.96(1)
_cell_angle_gamma                112.66(1)
_cell_formula_units_Z            1
_cell_length_a                   8.793(1)
_cell_length_b                   10.789(1)
_cell_length_c                   16.090(1)
_cell_measurement_temperature    223(2)
_cell_volume                     1312.5(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'MOPICT (Br\"uggemann, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18620
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_min         4.61
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1044P)^2^+1.8711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                5007
_reflns_number_total             5854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060528usi20060303_055007.cif
_cod_data_source_block           hop3300
_cod_original_cell_volume        1312.5(2)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1505955