Bisindole-based small molecules as transmembrane anion transporters and potential anticancer agents.
Salunke, Swati Bansi; Save, Shreyada N.; Roy, Naveen J.; Naorem, Ronedy; Sharma, Shilpy; Talukdar, Pinaki; Organic & biomolecular chemistry 22 (2024) 4987–4992; doi:10.1039/d4ob00554f

data_7160023
_publ_section_title
;
 Bisindole-based small molecules as transmembrane anion transporters and
 potential anticancer agents.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4987
_journal_page_last               4992
_journal_paper_doi               10.1039/d4ob00554f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C28 H35 N3 O4 S'
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_chemical_name_systematic        SBS-02-096
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-11-07 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
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_cell_angle_gamma                84.956(16)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.54
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_ambient_temperature      296
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_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.4896
_diffrn_reflns_Laue_measured_fraction_full 0.693
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            6030
_diffrn_reflns_point_group_measured_fraction_full 0.693
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_diffrn_reflns_theta_max         29.129
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_diffrn_source                   'microfocus X-ray (I\^I1/4S) source'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5772
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
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_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.3878
_refine_ls_R_factor_gt           0.1692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+6.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3070
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_reflns_number_gt                1631
_reflns_number_total             5057
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_SBS_02_96_0m_a
_cod_original_cell_volume        1306.0(17)
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