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_7051847
_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 syn
_chemical_formula_moiety         'C11 H12 N2 O4'
_chemical_formula_sum            'C11 H12 N2 O4'
_chemical_formula_weight         236.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_audit_update_record             2007-09-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.5317(8)
_cell_length_b                   10.5831(9)
_cell_length_c                   9.4968(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      4.1
_cell_volume                     1058.49(16)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
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_diffrn_measured_fraction_theta_max 1.0
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
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_exptl_absorpt_correction_T_max  .9915
_exptl_absorpt_correction_T_min  .9756
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_min          .10
_refine_diff_density_max         .311
_refine_diff_density_min         -.345
_refine_ls_abs_structure_details Flack_xabs_not_refined
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.38(3)
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .030
_reflns_Friedel_coverage         .859
_reflns_number_gt                1414
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_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b717018a.txt
_cod_data_source_block           verdan-8
_cod_depositor_comments
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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 
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_cod_database_code               7051847