Intramolecular C–H⋯F hydrogen bonding-induced 1,2,3-triazole-based foldamers
Liu, Yan-Hua; Zhang, Liang; Xu, Xiao-Na; Li, Zhi-Ming; Zhang, Dan-Wei; Zhao, Xin; Li, Zhan-Ting; Org. Chem. Front. 1 (2014) 494–; doi:10.1039/C4QO00047A

data_1552978
_publ_section_title
;
 Intramolecular C--H&#x22EF;F hydrogen bonding-induced
 1,2,3-triazole-based foldamers
;
_journal_issue                   5
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              494
_journal_paper_doi               10.1039/C4QO00047A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C36 H23 F3 N4 O'
_chemical_formula_sum            'C36 H23 F3 N4 O'
_chemical_formula_weight         584.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                79.88(3)
_cell_angle_beta                 88.92(3)
_cell_angle_gamma                87.48(3)
_cell_formula_units_Z            4
_cell_length_a                   10.327(2)
_cell_length_b                   11.834(2)
_cell_length_c                   23.984(5)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      4.29
_cell_volume                     2882.5(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23132
_diffrn_reflns_theta_full        67.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         4.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.015(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   3.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         9223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.898
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.1762
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5008
_refine_ls_wR_factor_ref         0.5033
_reflns_number_gt                7654
_reflns_number_total             9223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qo00047a2.cif
_cod_data_source_block           103
_cod_original_cell_volume        2882.7(10)
_cod_database_code               1552978