(2<i>Z</i>)-3-(4-Hydroxyphenyl)-2-(pyridinium-4-yl)acrylonitrile <i>p</i>-toluenesulfonate
Merritt C. Helvenston; Vladimir N. Nesterov; Horace J. Jenkins; Acta Crystallographica Section E 62 (2006) o2339–o2341; doi:10.1107/S1600536806017156

data_2209251
_publ_section_title
;
 (2<i>Z</i>)-3-(4-Hydroxyphenyl)-2-(pyridinium-4-yl)acrylonitrile
 <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           LH2068
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2339
_journal_page_last               o2341
_journal_paper_doi               10.1107/S1600536806017156
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H13 N2 O +, C7 H7 O3 S -'
_chemical_formula_moiety         'C15 H13 N2 O +, C7 H7 O3 S -'
_chemical_formula_sum            'C22 H20 N2 O4 S'
_chemical_formula_weight         408.47
_chemical_name_systematic
;
(2Z)-3-(4-Hydroxyphenyl)-2-(pyridinium-4-yl)acrylonitrile 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                84.138(3)
_cell_angle_beta                 85.684(3)
_cell_angle_gamma                62.749(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9959(15)
_cell_length_b                   7.4103(16)
_cell_length_c                   21.343(5)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     978.0(4)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART APEX (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6597
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+0.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2891
_reflns_number_total             3792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2068.cif
_cod_data_source_block           II
_cod_database_code               2209251