Multicarbazole scaffolds for selective G-quadruplex binding.
Ou, Arnold; Guédin, Aurore; Skelton, Brian W.; Amrane, Samir; Evans, Cameron W.; Norret, Marck; Iyer, K. Swaminathan; Mergny, Jean-Louis; Smith, Nicole M.; Chemical communications (Cambridge, England) 54 (2018) 9647–9650; doi:10.1039/c8cc03945c

data_7122078
_publ_section_title
;
 Multicarbazole scaffolds for selective G-quadruplex binding.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9647
_journal_page_last               9650
_journal_paper_doi               10.1039/c8cc03945c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C42 H27 N3, 0.50(C H4 O)'
_chemical_formula_sum            'C42.5 H29 N3 O0.5'
_chemical_formula_weight         589.69
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-10T11:35:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.9820(5)
_cell_length_b                   21.9820(5)
_cell_length_c                   10.3781(3)
_cell_measurement_reflns_used    1448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.158
_cell_measurement_theta_min      4.841
_cell_volume                     4342.93(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.043609
_diffrn_orient_matrix_UB_12      -0.0763115
_diffrn_orient_matrix_UB_13      0.0478695
_diffrn_orient_matrix_UB_21      -0.0399145
_diffrn_orient_matrix_UB_22      -0.0212856
_diffrn_orient_matrix_UB_23      -0.1290778
_diffrn_orient_matrix_UB_31      0.0551791
_diffrn_orient_matrix_UB_32      -0.0164861
_diffrn_orient_matrix_UB_33      -0.0556492
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3874
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.341
_diffrn_reflns_theta_max         67.341
_diffrn_reflns_theta_min         4.022
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       prism
_exptl_crystal_F_000             1854
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+3.8356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                1417
_reflns_number_total             1719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03945c2.cif
_cod_data_source_block           ao1088
_cod_depositor_comments          'Adding full bibliography for 7122078.cif.'
_cod_original_cell_volume        4342.9(2)
_cod_original_formula_sum        'C42.50 H29 N3 O0.50'
_cod_database_code               7122078
_shelx_res_checksum              77606