3-[(2-Phenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
Chen, Y.-S.; Khan, M.; Rao, S. N.; Krishnaiah, M.; Raju, K. V. N.; Acta Crystallographica Section C 52 (1996) 1847–1849; doi:10.1107/S0108270196003526

data_2005090
_publ_section_title
;
 3-[(2-Phenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1847
_journal_page_last               1849
_journal_paper_doi               10.1107/S0108270196003526
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H12 O4 S1'
_chemical_formula_sum            'C17 H12 O4 S'
_chemical_formula_weight         312.3
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.13(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.062(5)
_cell_length_b                   11.652(4)
_cell_length_c                   10.304(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1444.4(10)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5511
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    'H-atom parameters refined'
_refine_ls_number_parameters     247
_refine_ls_number_reflns         1999
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_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         0.042
_reflns_number_observed          1999
_reflns_number_total             2836
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1226.cif
_cod_data_source_block           bk1226a
_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        1444.4(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H12 O4 S1'
_cod_database_code               2005090