The Design, Synthesis, in vitro Biological Evaluation and Molecular Modeling of Novel Benzenesulfonate Derivatives Bearing Chalcone Moieties as Potent Anti-microtubulin Polymerization Agents
Shen, Yu-Ning; Lin, Lin; Qiu, Han-Yue; Zou, Wen-Yan; Qian, Yong; Zhu, Hai-Liang; RSC Adv.  (2015) –; doi:10.1039/C4RA12108B

data_7219662
_publ_section_title
;
 The Design, Synthesis, in vitro Biological Evaluation and Molecular
 Modeling of Novel Benzenesulfonate Derivatives Bearing Chalcone Moieties
 as Potent Anti-microtubulin Polymerization Agents
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12108B
_journal_year                    2015
_chemical_formula_sum            'C25 H24 O7 S'
_chemical_formula_weight         468.52
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-21 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.470(2)
_cell_angle_beta                 88.224(2)
_cell_angle_gamma                87.397(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5318(5)
_cell_length_b                   10.1614(7)
_cell_length_c                   14.1611(10)
_cell_measurement_temperature    273(2)
_cell_volume                     1155.71(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12303
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             589
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.3548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                4025
_reflns_number_total             5177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12108b1.cif
_cod_data_source_block           mo_nj_syn_106_0m
_cod_database_code               7219662