A New Non-Peptide Angiotensin II Receptor Antagonist
Destro, R.; Soave, R.; Acta Crystallographica Section C 51 (1995) 1383–1385; doi:10.1107/S0108270195000722

data_2003714
_publ_section_title
;
 A New Non-Peptide Angiotensin II Receptor Antagonist
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1383
_journal_page_last               1385
_journal_paper_doi               10.1107/S0108270195000722
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H30 N6 O3 S'
_chemical_formula_weight         554.66
_chemical_name_systematic
;
 6-butyl-2-methyl-3-[[3-(methoxycarbonyl)thien-2-yl]methyl]-
-5-[[2'-(1H-tetrazol-5-yl)]][1,1'-biphenyl)-4-yl]methyl]pyrimidin-4(3H)-one
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.328(3)
_cell_length_b                   15.279(2)
_cell_length_c                   12.499(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.0
_cell_volume                     5792(2)
_computing_cell_refinement       'SDP (Frenz, 1983)'
_computing_data_collection       'SDP (Frenz, 1983)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SDP and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    1.8994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3778
_diffrn_reflns_reduction_process
;
Enraf-Nonius SDP: START
;
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.903
_refine_ls_goodness_of_fit_obs   1.279
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.908
_refine_ls_restrained_S_obs      1.288
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_obs          0.0777
_refine_ls_shift/esd_max         0.253
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0486P)^2^]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1530
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          1536
_reflns_number_total             3778
_reflns_observed_criterion       'I> 2. sigma(I)'
_cod_data_source_file            na1145.cif
_cod_data_source_block           LRB081
_cod_database_code               2003714