Trimethoxybenzene- and trimethylbenzene-based compounds bearing imidazole, indole and pyrrole groups as recognition units: synthesis and evaluation of the binding properties towards carbohydrates.
Rosien, Jan-Ruven; Seichter, Wilhelm; Mazik, Monika; Organic & biomolecular chemistry 11 (2013) 6569–6579; doi:10.1039/c3ob41540f

data_7153125
_publ_section_title
;
 Trimethoxybenzene- and trimethylbenzene-based compounds bearing
 imidazole, indole and pyrrole groups as recognition units: synthesis and
 evaluation of the binding properties towards carbohydrates.
;
_journal_issue                   38
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6569
_journal_page_last               6579
_journal_paper_doi               10.1039/c3ob41540f
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C24 H33 N9, 6(H2 O)'
_chemical_formula_sum            'C24 H45 N9 O6'
_chemical_formula_weight         555.69
_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
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_cell_angle_alpha                104.8720(1)
_cell_angle_beta                 101.801(2)
_cell_angle_gamma                107.2040(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5740(3)
_cell_length_b                   12.0274(3)
_cell_length_c                   13.1839(6)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.69
_cell_volume                     1614.37(10)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'SMART (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'X8 APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
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_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.45
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6751
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_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^)+(0.1163P)^2^+1.5282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                5716
_reflns_number_total             6751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41540f.txt
_cod_data_source_block           rosien1cor
_cod_original_cell_volume        1614.37(9)
_cod_database_code               7153125