Pyrazolidine-3,5-dione angiotensin-II receptor antagonists
Cauvin, Christine; Le Bourdonnec, Bertrand; Norberg, Bernadette; Hénichart, Jean-Pierre; Durant, François; Acta Crystallographica Section C 57 (2001) 1330–1332; doi:10.1107/S0108270101013506

data_2012324
_publ_section_title
;
 Pyrazolidine-3,5-dione angiotensin-II receptor antagonists
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1330
_journal_page_last               1332
_journal_paper_doi               10.1107/S0108270101013506
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C26 H28 N2 O5'
_chemical_formula_moiety         'C26 H28 N2 O5'
_chemical_formula_sum            'C26 H28 N2 O5'
_chemical_formula_weight         448.50
_chemical_name_systematic
;
2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]benzoyl}benzoic
acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.589(8)
_cell_angle_beta                 112.690(8)
_cell_angle_gamma                97.640(9)
_cell_formula_units_Z            2
_cell_length_a                   10.5300(10)
_cell_length_b                   11.4690(10)
_cell_length_c                   11.4910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     1150.0(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'PLATON (Spek, 2000)'
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        71.9
_diffrn_reflns_theta_max         71.92
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .734
_exptl_absorpt_correction_T_max  .849
_exptl_absorpt_correction_T_min  .804
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .29
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_refine_diff_density_max         .28
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .152
_reflns_number_gt                3537
_reflns_number_total             4511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1150.02(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012324