Synthesis and molecular modeling studies of indole-based antitumor agents
Girgis, AS; George, Riham F.; Panda, Siva S.; Shalaby, ElSayed M.; Srour, Aladdin M.; Farag, I. S. Ahmed; RSC Adv.  (2016) –; doi:10.1039/C6RA07061B

data_7225124
_publ_section_title
;
 Synthesis and molecular modeling studies of indole-based antitumor agents
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07061B
_journal_year                    2016
_chemical_formula_moiety         'C38 H42 F2 N4 O2'
_chemical_formula_sum            'C38 H42 F2 N4 O2'
_chemical_formula_weight         624.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3371(4)
_cell_length_b                   16.2079(7)
_cell_length_c                   17.0271(9)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3347.5(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_min         2.971
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4516
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.0001182
_refine_ls_shift/su_mean         0.0000269
_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: 
 477. 468. 455. 175. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2577
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1314
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4203
_reflns_number_total             8040
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0683
_oxford_refine_ls_scale          0.994(4)
_oxford_reflns_number_all        8040
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_publcif_datablock.id            {45371479-17b6-4498-a490-0931a3e9fb4c}
_cod_data_source_file            c6ra07061b2.cif
_cod_data_source_block           48
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7225124