3-[2-(4-Chlorophenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
Krishnaiah, M.; Narayana Raju, K. V.; Lu, I-L.; Chen, Y.-S.; Narasinga Rao, S.; Acta Crystallographica Section C 51 (1995) 2429–2430; doi:10.1107/S0108270195006597

data_2004115
_publ_section_title
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 3-[2-(4-Chlorophenylsulfonyl)ethenyl]-4<i>H</i>-1-benzopyran-4-one
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2429
_journal_page_last               2430
_journal_paper_doi               10.1107/S0108270195006597
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H11 Cl O4 S'
_chemical_formula_weight         346.79
_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                 94.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5076(1)
_cell_length_b                   6.6859(1)
_cell_length_c                   13.0147(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1518.77(3)
_computing_cell_refinement
;
Least-squares refinement with settings of reflections 9<\q<15\%.
;
_computing_data_collection
;
Mo K\a Radiation - on Enraf-Nonius CAD 4 computer controlled.
Kappa axis diffractometer.
;
_computing_data_reduction
;
Lorentz and polarization. Anamalous dispersion effects were included in F~c~.
;
_computing_structure_refinement
;
Full-matrix least-squares.
;
_computing_structure_solution
;
Using direct methods as incorporated in MULTAN.
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  none
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2982
_diffrn_reflns_theta_max         36.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_meas      1.51
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.10
_refine_diff_density_min         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1781
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1781
_reflns_number_total             2919
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1186.cif
_cod_data_source_block           cr1186a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1518.7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004115