A Non-Peptide Angiotensin II Receptor Antagonist: 2-Butyl-6-dimethoxymethyl-5-phenyl-1-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-1<i>H</i>-imidazo[5,4-<i>b</i>]pyridine
Shin, W.; Yoon, T.-S.; Yoo, S. E.; Acta Crystallographica Section C 52 (1996) 1019–1022; doi:10.1107/S0108270195011978

data_2004777
_publ_section_title
;A Non-Peptide Angiotensin II Receptor Antagonist:
 2-Butyl-6-dimethoxymethyl-5-phenyl-1-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-1<i>H</i>-imidazo[5,4-<i>b</i>]pyridine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1019
_journal_page_last               1022
_journal_paper_doi               10.1107/S0108270195011978
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C33 H33 N7 O2'
_chemical_formula_sum            'C33 H33 N7 O2'
_chemical_formula_weight         559.66
_chemical_name_systematic
;
2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-
5-phenyl-6-dimethoxymethyl-1H-imidazopyridine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.738(7)
_cell_length_b                   9.791(3)
_cell_length_c                   30.251(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      9.6
_cell_volume                     6142(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Yoon, Kim & Shin, 1994)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Rigaku AFC4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Ni-filtered graphite'
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.1421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3678
_diffrn_reflns_reduction_process
;
 an in-house program (Yoon, Kim & Shin, 1994)
;
_diffrn_reflns_theta_max         50.53
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      1.20
_exptl_crystal_description
;
approximately round-shaped without any well-developed faces
;
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.327
_refine_ls_goodness_of_fit_obs   1.824
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2565
_refine_ls_R_factor_obs          0.1066
_refine_ls_shift/esd_max         0.337
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3363
_refine_ls_wR_factor_obs         0.2575
_reflns_number_observed          1220
_reflns_number_total             3220
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            kh1056.cif
_cod_data_source_block           HY94
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6142.(3)
_cod_database_code               2004777