2-Butyl-4-oxo-3-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-3-aza-1-azoniaspiro[4.4]non-1-ene chloride 1.69-hydrate (irbesartan hydrochloride 1.69-hydrate)
Bartolucci, Gianluca; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio; Acta Crystallographica Section E 63 (2007) o1529–o1531; doi:10.1107/S1600536807008951

data_2213003
_publ_section_title
;2-Butyl-4-oxo-3-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-3-aza-1-azoniaspiro[4.4]non-1-ene
 chloride 1.69-hydrate (irbesartan hydrochloride 1.69-hydrate)
;
_journal_coeditor_code           SJ2227
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1529
_journal_page_last               o1531
_journal_paper_doi               10.1107/S1600536807008951
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H29 N6 O +, Cl -, 1.69H2 O'
_chemical_formula_moiety         'C25 H29 N6 O +, Cl -, 1.69(H2 O)'
_chemical_formula_sum            'C25 H32.38 Cl N6 O2.69'
_chemical_formula_weight         495.44
_chemical_name_common            'irbesartan chloride 1.69-hydrate'
_chemical_name_systematic
;
2-Butyl-4-oxo-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3-aza-1-
azoniaspiro[4.4]non-1-ene chloride 1.69-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.415(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5557(3)
_cell_length_b                   25.0130(8)
_cell_length_c                   12.2675(4)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      5.0
_cell_volume                     2542.64(15)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25461
_diffrn_reflns_theta_full        64.95
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         5.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0973P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3193
_reflns_number_total             4280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2 yab'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2213003
_cod_database_fobs_code          2213003