Synthesis and antiplasmodial activity of streptocyanine/peroxide and streptocyanine/4-aminoquinoline hybrid dyes.
Maether, Marie-Pierre; Bernat, Virginie; Maturano, Marie; André-Barrès, Christiane; Ladeira, Sonia; Valentin, Alexis; Vial, Henri; Payrastre, Corinne; Organic & biomolecular chemistry 9 (2011) 7400–7410; doi:10.1039/c1ob06048a

data_7152050
_publ_section_title
;
 Synthesis and antiplasmodial activity of streptocyanine/peroxide and
 streptocyanine/4-aminoquinoline hybrid dyes.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7400
_journal_page_last               7410
_journal_paper_doi               10.1039/c1ob06048a
_journal_volume                  9
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H33 Cl2 F2 N6, B F4, 2(C H4 O)'
_chemical_formula_sum            'C41 H41 B Cl2 F6 N6 O2'
_chemical_formula_weight         845.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.604(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6578(2)
_cell_length_b                   32.0622(6)
_cell_length_c                   12.1186(3)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     4070.36(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            134094
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13147
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+1.9540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                9227
_reflns_number_total             13147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob06048a.txt
_cod_data_source_block           17b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7152050