Visible Light Chiral Photoinitiator for Radical Polymerization and Synthesis of Polymeric Films with Strong Chiroptical Activity
Al Mousawi, Assi; Schmitt, Michael; Dumur, Frederic; Ouyang, Jiangkun; Favereau, Ludovic; Dorcet, Vincent; Vanthuyne, Nicolas; Garra, Patxi; Toufaily, Joumana; Hamieh, Tayssir; Graff, Bernadette; Fouassier, Jean Pierre; Gigmes, Didier; Crassous, Jeanne; Lalevée, Jacques; Macromolecules 51 (2018) 5628–; doi:10.1021/acs.macromol.8b01085

data_1552837
_publ_section_title
;
 Visible Light Chiral Photoinitiator for Radical Polymerization and
 Synthesis of Polymeric Films with Strong Chiroptical Activity
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5628
_journal_paper_doi               10.1021/acs.macromol.8b01085
_journal_volume                  51
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H17 N'
_chemical_formula_sum            'C26 H17 N'
_chemical_formula_weight         343.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 89.869(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3766(16)
_cell_length_b                   19.563(4)
_cell_length_c                   8.6720(18)
_cell_measurement_reflns_used    2261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.86
_cell_measurement_wavelength     0.71073
_cell_volume                     1760.4(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.5932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                2302
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma8b01085_si_002.cif
_cod_data_source_block           JCOY2X66
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552837
_shelx_res_checksum              37472