Synthesis, human topoisomerase IIα inhibitory properties and molecular modeling studies of anti-proliferative curcumin mimics
Fawzy, Nehmedo G.; Panda, Siva S.; Fayad, Walid; Shalaby, ElSayed M.; Srour, Aladdin M.; Girgis, Adel S.; RSC Advances 9 (2019) 33761–; doi:10.1039/C9RA05661K

data_7234737
_publ_section_title
;
 Synthesis, human topoisomerase II\a inhibitory properties and molecular
 modeling studies of anti-proliferative curcumin mimics
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33761
_journal_paper_doi               10.1039/C9RA05661K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C26 H20 F2 N2 O2'
_chemical_formula_sum            'C26 H20 F2 N2 O2'
_chemical_formula_weight         430.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2018-07-12 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.374(3)
_cell_length_b                   8.0590(16)
_cell_length_c                   18.554(4)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2135.0(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29314
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         30.961
_diffrn_reflns_theta_min         1.675
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       730(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0038243
_refine_ls_shift/su_mean         0.0006897
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.219E+04 0.370E+04 0.224E+04 894. 193. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1841
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1772
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5048
_reflns_number_total             6693
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.95
_oxford_diffrn_Wilson_scale      0.08
_oxford_refine_ls_r_factor_ref   0.0636
_oxford_refine_ls_scale          5.33(16)
_oxford_reflns_number_all        6677
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c9ra05661k2.cif
_cod_data_source_block           34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7234737