Conformationally constrained aromatic oligoamide foldamers with supersecondary structure motifs
Hu, Hai-Yu; Xiang, Jun-Feng; Chen, Chuan-Feng; Organic & Biomolecular Chemistry 7 (2009) 2534–2539; doi:10.1039/b903178b

data_7150665
_publ_section_title
;
 Conformationally constrained aromatic oligoamide foldamers with
 supersecondary structure motifs
;
_journal_issue                   12
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2534
_journal_page_last               2539
_journal_paper_doi               10.1039/b903178b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C126 H120 N16 O18,3.5(CH2Cl2),2.5(MeOH),EtOH,0.5(H2 O)'
_chemical_formula_sum            'C134 H144 Cl7 N16 O22'
_chemical_formula_weight         2578.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                99.21(3)
_cell_angle_beta                 104.19(3)
_cell_angle_gamma                100.30(3)
_cell_formula_units_Z            2
_cell_length_a                   15.396(3)
_cell_length_b                   16.278(3)
_cell_length_c                   29.093(6)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.987
_cell_measurement_theta_min      1.771
_cell_volume                     6794(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_av_sigmaI/netI    0.3689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.009(3)
_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   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         23468
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.3228
_refine_ls_R_factor_gt           0.1490
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3940
_reflns_number_gt                7762
_reflns_number_total             23468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903178b.txt
_cod_data_source_block           xyh
_cod_original_cell_volume        6794(2)
_cod_original_sg_symbol_Hall     '- P1'
_cod_database_code               7150665