Solvent dependence of helix stability in aromatic oligoamide foldamers
Ting Qi; Victor Maurizot; Hiroki Noguchi; Thiraporn Charoenraks; Brice Kauffmann; Makoto Takafuji; Hirotaka Ihara; Ivan Huc; Chem.Commun. 48 (2012) 6337–; doi:10.1039/c2cc31533e

data_7107867
_publ_section_title
;
 Solvent dependence of helix stability in aromatic oligoamide foldamers
;
_journal_name_full               Chem.Commun.
_journal_page_first              6337
_journal_paper_doi               10.1039/c2cc31533e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C40 H40 N6 O10'
_chemical_formula_weight         764.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3608(15)
_cell_length_b                   24.153(5)
_cell_length_c                   40.044(8)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3.66
_cell_volume                     7119(3)
_computing_cell_refinement       'SAINT, Bruker 2001'
_computing_data_collection       'X8 Proteum suite'
_computing_data_reduction        'SAINT, Bruker 2001'
_computing_molecular_graphics    'WINGX, SXGRAPH (Farrugia,1998 )'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD camera Proteum'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19954
_diffrn_reflns_theta_full        47.31
_diffrn_reflns_theta_max         47.31
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Hope, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       0.00008(5)
_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   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+4.3534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5220
_reflns_number_total             5345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31533e.txt
_cod_data_source_block           ting1bis
_cod_original_cell_volume        7119(2)
_cod_original_sg_symbol_H-M      Pbc2(1)
_cod_database_code               7107867