Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel Chalcone Oxime Derivatives as Potential Tubulin Polymerization Inhibitors
Zhu, Hai-Liang; Qi, Jin-Liang; Jiang, Aiqin; Wang, YanTing; Qin, Yajuan; Zhang, YaLiang; Li, YuJing; Rao, Bing; Zhang, YanQing; Yang, MengRu; RSC Advances  (2014) –; doi:10.1039/c4ra03803g

data_7217019
_publ_section_title
;
 Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel
 Chalcone Oxime Derivatives as Potential Tubulin Polymerization Inhibitors
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/c4ra03803g
_journal_year                    2014
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.34
_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
_cell_angle_alpha                93.100(3)
_cell_angle_beta                 96.848(3)
_cell_angle_gamma                90.294(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2117(11)
_cell_length_b                   12.3644(11)
_cell_length_c                   12.8781(11)
_cell_measurement_temperature    273(2)
_cell_volume                     1611.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15443
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0714P)^2^+0.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                3250
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03803g1.cif
_cod_data_source_block           mo_nj_wyt_52_2_0m
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7217019