1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate
Chantrapromma, Suchada; Ruanwas, Pumsak; Jindawong, Boonwasana; Fun, Hoong-Kun; Acta Crystallographica Section E 69 (2013) o1623–o1624; doi:10.1107/S1600536813027244

data_2238785
_publ_section_title
;
 1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium
 4-bromobenzenesulfonate monohydrate
;
_journal_coeditor_code           SJ5354
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_page_last               o1624
_journal_paper_doi               10.1107/S1600536813027244
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H16 N O2 +, C6 H4 Br O3 S -, H2 O'
_chemical_formula_moiety         'C15 H16 N O2 +, C6 H4 Br O3 S -, H2 O'
_chemical_formula_sum            'C21 H22 Br N O6 S'
_chemical_formula_weight         496.37
_chemical_melting_point_gt       511
_chemical_melting_point_lt       512
_chemical_name_systematic
;
1-Methyl-4-[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium
4-bromobenzenesulfonate monohydrate
;
_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                80.1070(10)
_cell_angle_beta                 73.1400(10)
_cell_angle_gamma                83.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7426(7)
_cell_length_b                   9.8821(7)
_cell_length_c                   11.8356(8)
_cell_measurement_reflns_used    3717
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.10
_cell_volume                     1071.60(13)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5431
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.7281
_exptl_absorpt_correction_T_min  0.4024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.816
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+0.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3392
_reflns_number_total             3717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5354.cif
_cod_data_source_block           I
_cod_database_code               2238785