Ring-Opening Polymerization of l-Lactide Efficiently Triggered by an Amido-Indole. X-ray Structure of a Complex betweenl-Lactide and the Hydrogen-Bonding Organocatalyst
Sylvain Koeller; Joji Kadota; Alain Deffieux; Frédéric Peruch; Stéphane Massip; Jean-Michel Léger; Jean-Pierre Desvergne; Brigitte Bibal; Journal of the American Chemical Society 131 (2009) 15088–15089; doi:10.1021/ja906119t

data_4105188
_publ_section_title
;
 Ring-Opening Polymerization of l-Lactide Efficiently Triggered by an
 Amido-Indole. X-ray Structure of a Complex betweenl-Lactide and the
 Hydrogen-Bonding Organocatalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15088
_journal_page_last               15089
_journal_paper_doi               10.1021/ja906119t
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C120 H85 F36 N12 O18.5'
_chemical_formula_weight         2675.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                76.541(3)
_cell_angle_beta                 72.712(3)
_cell_angle_gamma                77.066(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5072(6)
_cell_length_b                   16.0988(8)
_cell_length_c                   17.1281(8)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      70.52
_cell_measurement_theta_min      2.75
_cell_volume                     2905.3(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17226
_diffrn_reflns_theta_full        70.52
_diffrn_reflns_theta_max         70.52
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             1361
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         17226
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2294
_refine_ls_R_factor_gt           0.1435
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2300P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3700
_refine_ls_wR_factor_ref         0.4685
_reflns_number_gt                9321
_reflns_number_total             17226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906119t_si_002.cif
_cod_data_source_block           sk117l
_cod_original_cell_volume        2905.3(2)
_cod_original_formula_sum        'C120 H85 F36 N12 O18.50'
_cod_database_code               4105188