4-[(4-Hydroxy-3-methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium <i>p</i>-toluenesulfonate
Azhar A. Rahman; Ibrahim Abdul Razak; Hoong-Kun Fun; Pornchai Saenee; Boonwasana Jindawong; Suchada Chantrapromma; Chatchanok Karalai; Acta Crystallographica Section E 59 (2003) o1798–o1800; doi:10.1107/S1600536803023286

data_2202516
_publ_section_title
;
 4-[(4-Hydroxy-3-methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium
 <i>p</i>-toluenesulfonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1798
_journal_page_last               o1800
_journal_paper_doi               10.1107/S1600536803023286
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H16 N O2 1+, C7 H7 O3 S 1-'
_chemical_formula_moiety         'C15 H16 N O2 1+, C7 H7 O3 S 1-'
_chemical_formula_sum            'C22 H23 N O5 S'
_chemical_formula_weight         413.47
_chemical_name_systematic
;
4-[(4-hydroxy-3-methoxyphenyl)ethenyl]-N-methylpyridinium
p-toluenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.436(4)
_cell_angle_beta                 94.184(4)
_cell_angle_gamma                98.581(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7154(16)
_cell_length_b                   10.4598(17)
_cell_length_c                   10.6997(18)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.05
_cell_volume                     998.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.884P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                3251
_reflns_number_total             3518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6286.cif
_cod_data_source_block           I
_cod_database_code               2202516
_cod_database_fobs_code          2202516