Two isomorphous azastilbene derivatives: 1-(2-chlorobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium chloride and 1-(2-bromobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium bromide
Manszewski, Tomasz; Prukała, Dorota; Prukała, Wiesław; Kubicki, Maciej; Acta Crystallographica Section C 66 (2010) o493–o495; doi:10.1107/S0108270110034827

data_2017807
_publ_section_title
;
 Two isomorphous azastilbene derivatives:
 1-(2-chlorobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium
 chloride and
 1-(2-bromobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium
 bromide
;
_journal_coeditor_code           FG3177
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o493
_journal_page_last               o495
_journal_paper_doi               10.1107/S0108270110034827
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H17 Br N O + , Br -'
_chemical_formula_moiety         'C20 H17 Br N O + , Br -'
_chemical_formula_sum            'C20 H17 Br2 N O'
_chemical_formula_weight         447.17
_chemical_name_systematic
;
1-(2-bromobenzyl)-4-[(<i>E</i>)-2-(4-hydroxyphenyl)ethenyl]pyridinium
bromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.793(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.462(3)
_cell_length_b                   9.4974(15)
_cell_length_c                   14.813(2)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9680
_cell_measurement_theta_min      2.2813
_cell_volume                     3582.3(9)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire2, large Be window'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Oxford Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0318
_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^)+(0.040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2046
_reflns_number_total             3299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3177.cif
_cod_data_source_block           II
_cod_original_cell_volume        3582.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017807
_cod_database_fobs_code          2017807