Design, synthesis and biological activity of 4′-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides as dual angiotensin II and endothelin A receptor antagonists
Hao, Li-Ping; Xue, Wei-Zhe; Han, Xiao-Feng; He, Xing; Zhang, Jun; Zhou, Zhi-Ming; Med. Chem. Commun. 6 (2015) 715–; doi:10.1039/C4MD00499J

data_7116342
_publ_section_title
;
 Design, synthesis and biological activity of
 4&#x2032;-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides as dual
 angiotensin II and endothelin A receptor antagonists
;
_journal_issue                   4
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              715
_journal_paper_doi               10.1039/C4MD00499J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C37 H37 N5 O4 S'
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_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
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2014-07-21 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.346(5)
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_cell_angle_gamma                82.672(9)
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_cell_length_c                   12.907(3)
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_cell_measurement_theta_min      2.534
_cell_volume                     1628.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18493
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_diffrn_reflns_theta_max         28.50
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9810
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8103
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_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0416P)^2^+1.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                7283
_reflns_number_total             8103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4md00499j2.cif
_cod_data_source_block           bo1748
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116342.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116342