The clash of the synthons: crystal structures of benzimidazole–alcohol–carboxylic acids
Delval, Franck; Spyratou, Alexandra; Verdan, Simon; Bernardinelli, Gerald; Williams, Alan F.; New Journal of Chemistry 32 (2008) 1394–; doi:10.1039/b717018a

data_7051840
_publ_section_title
;
 The clash of the synthons: crystal structures of
 benzimidazole--alcohol--carboxylic acids
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1394
_journal_paper_doi               10.1039/b717018a
_journal_volume                  32
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C16 H16 N4 O2, 2(H2 O), 2(Cl)'
_chemical_formula_sum            'C16 H20 Cl2 N4 O4'
_chemical_formula_weight         403.3
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
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_audit_update_record             2007-09-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.607(15)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.1840(16)
_cell_length_b                   7.5135(7)
_cell_length_c                   9.5583(12)
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_cell_measurement_temperature    180
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_cell_measurement_theta_min      3.2
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  .9788
_exptl_absorpt_correction_T_min  .9308
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.02(10)
_refine_ls_extinction_method     none
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_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1753
_reflns_number_total             2759
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b717018a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        916.2(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7051840