Synthesis, biological evaluation and molecular modeling of 1H-benzo[d]imidazole derivatives as novel anti-tubulin polymerization agents
Zhu, Hai-Liang; Wang, Fang; Wang, Xue; Zhang, Min Xia; Yang, Yong-Hua; RSC Adv.  (2015) –; doi:10.1039/C5RA13746B

data_7221878
_publ_section_title
;
 Synthesis, biological evaluation and molecular modeling of
 1H-benzo[d]imidazole derivatives as novel anti-tubulin polymerization
 agents
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13746B
_journal_year                    2015
_chemical_formula_sum            'C21 H11 F3 N4 O6'
_chemical_formula_weight         472.34
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.372(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5592(4)
_cell_length_b                   16.6240(8)
_cell_length_c                   14.1389(6)
_cell_measurement_temperature    273(2)
_cell_volume                     1999.37(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20400
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.191
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1023
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0643P)^2^+0.6003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3175
_reflns_number_total             4599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13746b1.cif
_cod_data_source_block           mo_nj_zyq_45_0m
_cod_depositor_comments
;

2018-01-23
Z value and formula changed from orginal absurd values
                 miguel
;
_cod_original_formula_sum        'C H F N O'
_cod_original_formula_units_Z    33
_cod_original_formula_weight     62.03
_cod_database_code               7221878