Controlling the sign and magnitude of screw-sense preference from the C-terminus of an achiral helical foldamer
Bryden A. F.; Le Bailly; Jonathan Clayden; Chem.Commun. 50 (2014) 7949–; doi:10.1039/C4CC03261F

data_7115305
_publ_section_title
;
 Controlling the sign and magnitude of screw-sense preference from the
 C-terminus of an achiral helical foldamer
;
_journal_name_full               Chem.Commun.
_journal_page_first              7949
_journal_paper_doi               10.1039/C4CC03261F
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C35.5 H56.5 Cl1.5 N6 O9'
_chemical_formula_weight         764.54
_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                87.000(2)
_cell_angle_beta                 75.864(2)
_cell_angle_gamma                65.519(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1668(4)
_cell_length_b                   11.5055(4)
_cell_length_c                   20.4107(8)
_cell_measurement_reflns_used    8640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.25
_cell_measurement_theta_min      4.23
_cell_volume                     2103.85(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17421
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8727
_exptl_absorpt_correction_T_min  0.652469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         9070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8559
_reflns_number_total             9070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03261f2.cif
_cod_data_source_block           s3950ma
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7115305