Influence of achiral units with gem-dimethyl substituents on the helical character of aliphatic oligourea foldamers
Juliette Fremaux; Christel Dolain; Brice Kauffmann; Jonathan Clayden; Gilles Guichard; Chem.Commun. 49 (2013) 7415–; doi:10.1039/c3cc40961a

data_7109583
_publ_section_title
;
 Influence of achiral units with gem-dimethyl substituents on the helical
 character of aliphatic oligourea foldamers
;
_journal_name_full               Chem.Commun.
_journal_page_first              7415
_journal_paper_doi               10.1039/c3cc40961a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_sum            'C23.5 H48.5 N7.5 O5 S0.5'
_chemical_formula_weight         532.23
_chemical_name_systematic
;
?
;
_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                96.60(3)
_cell_angle_beta                 95.35(3)
_cell_angle_gamma                113.94(3)
_cell_formula_units_Z            2
_cell_length_a                   9.866(2)
_cell_length_b                   10.472(2)
_cell_length_c                   16.893(3)
_cell_measurement_reflns_used    2594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1909
_cell_measurement_theta_min      2.6648
_cell_volume                     1565.7(7)
_computing_cell_refinement
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_computing_data_collection
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_computing_data_reduction
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick,2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18961
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+1.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3192
_refine_ls_wR_factor_ref         0.3634
_reflns_number_gt                6154
_reflns_number_total             8949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40961a.txt
_cod_data_source_block           jf298end_compound2
_cod_original_cell_volume        1565.7(5)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C23.50 H48.50 N7.50 O5 S0.50'
_cod_database_code               7109583