Synthesis and biological evaluation of novel indole derivatives containing sulfonamide scaffold as potential tubulin inhibitor
Man, Ruo-Jun; Tang, Dan-Jie; Lu, Xiao-Yuan; Duan, Yong-Tao; Tao, Xiang-Xiang; Yang, Meng-Ru; Wang, Le-Le; Wang, Bao-Zhong; Xu, Chen; Zhu, Hai-Liang; Med. Chem. Commun. 7 (2016) 1759–; doi:10.1039/C6MD00255B

data_7119029
_publ_section_title
;
 Synthesis and biological evaluation of novel indole derivatives
 containing sulfonamide scaffold as potential tubulin inhibitor
;
_journal_issue                   9
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              1759
_journal_paper_doi               10.1039/C6MD00255B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C21 H23 N3 O3 S'
_chemical_formula_weight         397.48
_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           SHELXL-97
_audit_update_record
;
2015-07-12 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.222(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.120(3)
_cell_length_b                   11.7114(16)
_cell_length_c                   16.324(2)
_cell_measurement_temperature    273(2)
_cell_volume                     3993.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.189
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0523P)^2^+3.0870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3420
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6md00255b2.cif
_cod_data_source_block           mo_nj_tdj_118_0m
_cod_depositor_comments          'Adding full bibliography for 7119029.cif.'
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               7119029