A non-peptide angiotensin II receptor antagonist: 2-butyl-6-methyl-5-(1-oxopyrid-2-yl)-1-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-1<i>H</i>-imidazo[5,4-<i>b</i>]pyridine methanol solvate
Heo, Yong-Seok; Yi, Kyu Yang; Yoo, Sung Eun; Shin, Whanchul; Acta Crystallographica Section C 55 (1999) 1345–1347; doi:10.1107/S0108270199004679

data_2008765
_publ_section_title
;A non-peptide angiotensin II receptor antagonist:
 2-butyl-6-methyl-5-(1-oxopyrid-2-yl)-1-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-1<i>H</i>-imidazo[5,4-<i>b</i>]pyridine
 methanol solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1345
_journal_page_last               1347
_journal_paper_doi               10.1107/S0108270199004679
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C30 H28 N8 O1, C H4 O '
_chemical_formula_moiety         'C30 H28 N8 O1, C H4 O'
_chemical_formula_sum            'C31 H32 N8 O2'
_chemical_formula_weight         548.65
_chemical_name_systematic
;
 2-butyl-5-methyl-6-(1-oxopyridin-2-yl)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-
4-yl]methyl}-1H-imidazo[5,4-b]pyridine methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.45(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.235(4)
_cell_length_b                   13.719(7)
_cell_length_c                   16.974(7)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      6.7
_cell_volume                     2847(2)
_computing_cell_refinement       'Local program'
_computing_data_collection       'Local program (Yoon et al., 1994)'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku AFC-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5316
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      1.28(2)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.0111(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                2777
_reflns_number_total             5307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1305.cif
_cod_data_source_block           kr2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008765
_cod_database_fobs_code          2008765