Structure du <i>N</i>-phényltroloxamide et du <i>N</i>-phényltroloxthioamide, inhibiteurs de leucotriènes
Rodier, N.; Cense, J.-M.; Babingui, J.-F.; Courant, J.; Le Baut, G.; Acta Crystallographica Section C 50 (1994) 960–963; doi:10.1107/S0108270193010352

data_2009806
_publ_section_title
;
 Structure du <i>N</i>-ph\'enyltroloxamide et du
 <i>N</i>-ph\'enyltroloxthioamide, inhibiteurs de leucotri\`enes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              960
_journal_page_last               963
_journal_paper_doi               10.1107/S0108270193010352
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H23 N O2 S'
_chemical_formula_weight         341.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                93.21(2)
_cell_angle_beta                 116.01(2)
_cell_angle_gamma                106.54(2)
_cell_formula_units_Z            2
_cell_length_a                   8.304(2)
_cell_length_b                   8.836(2)
_cell_length_c                   14.248(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      14.84
_cell_measurement_theta_min      7.38
_cell_volume                     880.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3445
_diffrn_reflns_theta_max         26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Jaune tr\`es p\^ale'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       'tronc de pyramide'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24(4)
_refine_diff_density_min         -0.15(4)
_refine_ls_extinction_method     'non appliqu\'ee'
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2310
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2310
_reflns_number_total             3445
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1071.cif
_cod_data_source_block           structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        881.0(10)
_cod_original_formula_sum        'C20 H23 N1 O2 S1'
_cod_database_code               2009806