Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone.
Urushibara, Ko; Yamada, Tatsunori; Yokoyama, Akihiro; Mori, Hirotoshi; Masu, Hyuma; Azumaya, Isao; Kagechika, Hiroyuki; Yokozawa, Tsutomu; Tanatani, Aya; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.9b02758

data_4037830
_publ_section_title
;
 Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene
 Backbone.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02758
_journal_year                    2020
_chemical_formula_sum            'C40 H30 N2 O4'
_chemical_formula_weight         602.66
_chemical_name_common            KU-2-127
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                79.555(3)
_cell_angle_beta                 88.839(3)
_cell_angle_gamma                69.208(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7894(13)
_cell_length_b                   9.2514(15)
_cell_length_c                   23.546(4)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.4652
_cell_measurement_theta_min      2.6418
_cell_volume                     1558.2(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9820
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.88
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4476
_reflns_number_total             7021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02758_si_002.cif
_cod_data_source_block           170207uru1
_cod_database_code               4037830
_shelx_res_checksum              80984
_shelx_hkl_checksum              97555