Methyl Ester of the Bioactive Metabolite of Thromboxane A2 Receptor Antagonist ON-579
Masakazu Sato; Keita Matsumoto; Yutaka Kawashima; Kazuyuki Tomisawa; Acta Crystallographica Section C 54 (1998) 982–984; doi:10.1107/S0108270198000158

data_2007422
_publ_section_title
;
 Methyl Ester of the Bioactive Metabolite of Thromboxane A2 Receptor
 Antagonist ON-579
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              982
_journal_page_last               984
_journal_paper_doi               10.1107/S0108270198000158
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C17 H16 Cl F2 N O6 S2'
_chemical_formula_weight         467.90
_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_type_scat_source           'Waasmaier & Kirfel (1995)'
_cell_angle_alpha                90.000000000
_cell_angle_beta                 99.05(3)
_cell_angle_gamma                90.000000000
_cell_formula_units_Z            4
_cell_length_a                   10.250(4)
_cell_length_b                   19.183(5)
_cell_length_c                   10.077(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      27.5
_cell_volume                     1956.7(13)
_diffrn_measurement_device       'MacScience MXC18'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3593
_diffrn_reflns_theta_max         63.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.234
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   'spherical (Mackay et al., 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       1.904
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.267
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2787
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.0834
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          2787
_reflns_number_total             3218
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            de1071.cif
_cod_data_source_block           de1071
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1957.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H16 Cl1 F2 N1 O6 S2'
_cod_database_code               2007422
_cod_database_fobs_code          2007422