2-<i>n</i>-Butyl-3-[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-ylmethyl]-1-azonia-3-azaspiro[4.4]non-1-en-4-one bromide sesquihydrate
Wang, Lin; Zhou, Li-Na; Bao, Ying; Wang, Jing-Kang; Acta Crystallographica Section E 63 (2007) o4933–o4933; doi:10.1107/S1600536807061156

data_2216736
_publ_section_title
;2-<i>n</i>-Butyl-3-[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-ylmethyl]-1-azonia-3-azaspiro[4.4]non-1-en-4-one
 bromide sesquihydrate
;
_journal_coeditor_code           RN2028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4933
_journal_page_last               o4933
_journal_paper_doi               10.1107/S1600536807061156
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H29 N6 O +, Br -, 1.5H2 O'
_chemical_formula_moiety         'C25 H29 N6 O +, Br -, 1.5(H2 O)'
_chemical_formula_sum            'C50 H64 Br2 N12 O5'
_chemical_formula_weight         1072.95
_chemical_name_common            'irbesartan bromide sesquihydrate'
_chemical_name_systematic
;
2-n-Butyl-3-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-
1-azonia-3-azaspiro[4.4]non-1-en-4-one bromide sesquihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.482(3)
_cell_length_b                   25.285(5)
_cell_length_c                   8.6938(17)
_cell_measurement_reflns_used    14089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.03
_cell_volume                     2640.4(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21153
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.8259
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0885P)^2^+0.3523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3402
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rn2028.cif
_cod_data_source_block           I
_cod_original_cell_volume        2640.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216736
_cod_database_fobs_code          2216736