Pyridinium 4-[(1<i>E</i>)-3-oxo-3-phenylprop-1-en-1-yl]benzenesulfonate
Andrighetti-Fröhner, Carla Regina; Nunes, Ricardo José; da Silva, Luiz Everson; Simões, Cláudia Maria Oliveira; Foro, Sabine; Acta Crystallographica Section E 63 (2007) o3156–o3157; doi:10.1107/S1600536807027146

data_2214205
_publ_section_title
;
 Pyridinium
 4-[(1<i>E</i>)-3-oxo-3-phenylprop-1-en-1-yl]benzenesulfonate
;
_journal_coeditor_code           GW2010
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3156
_journal_page_last               o3157
_journal_paper_doi               10.1107/S1600536807027146
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 N +, C15 H11 O4 S -'
_chemical_formula_moiety         'C5 H6 N +, C15 H11 O4 S -'
_chemical_formula_sum            'C20 H17 N O4 S'
_chemical_formula_weight         367.41
_chemical_name_systematic
;
Pyridinium 4-[(1<i>E</i>)-3-oxo-3-phenylprop-1-en-1-yl]benzenesulfonate
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.034(2)
_cell_length_b                   9.0682(9)
_cell_length_c                   11.832(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      15.76
_cell_measurement_theta_min      5.53
_cell_volume                     1815.5(4)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3698
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.5716
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.331
_refine_ls_extinction_coef       0.0102(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                2812
_reflns_number_total             3222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214205
_cod_database_fobs_code          2214205