Aromatic triazole foldamers induced by C-h···x (x = f, cl) intramolecular hydrogen bonding.
Shang, Jie; Gallagher, Nolan M.; Bie, Fusheng; Li, Qiaolian; Che, Yanke; Wang, Ying; Jiang, Hua; The Journal of organic chemistry 79 (2014) 5134–5144; doi:10.1021/jo500582c

data_4029478
_publ_section_title
;
 Aromatic triazole foldamers induced by C-h&#x00B7;&#x00B7;&#x00B7;x (x =
 f, cl) intramolecular hydrogen bonding.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5134
_journal_page_last               5144
_journal_paper_doi               10.1021/jo500582c
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C47 H55 Cl3 N8 O8'
_chemical_formula_sum            'C47 H55 Cl3 N8 O8'
_chemical_formula_weight         966.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.727(9)
_cell_length_b                   14.350(3)
_cell_length_c                   17.940(4)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4601
_cell_measurement_theta_min      1.4849
_cell_volume                     11996(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3083
_reflns_number_gt                6106
_reflns_number_total             10318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500582c_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4029478--4029479.cif.'
_cod_original_cell_volume        11996(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4029478