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_2012326
_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 H29 N3 O5 , H2 O'
_chemical_formula_moiety         'C26 H29 N3 O5 , H2 O'
_chemical_formula_sum            'C26 H31 N3 O6'
_chemical_formula_weight         481.54
_chemical_name_systematic
;
2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]amilinocarbonyl}
benzoic acid monohydrate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 111.904(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6810(10)
_cell_length_b                   9.5650(10)
_cell_length_c                   14.8370(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     2459.7(4)
_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 .94
_diffrn_measured_fraction_theta_max .94
_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  .013
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6162
_diffrn_reflns_theta_full        71.9
_diffrn_reflns_theta_max         71.91
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .764
_exptl_absorpt_correction_T_max  .948
_exptl_absorpt_correction_T_min  .826
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .07
_refine_diff_density_max         .36
_refine_diff_density_min         -.28
_refine_ls_extinction_coef       .0016(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .151
_reflns_number_gt                3166
_reflns_number_total             4835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1071.cif
_cod_data_source_block           III
_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        2459.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012326