Synthesis and DFT studies of an antitumor active spiro-oxindole
Girgis, Adel S.; Mabied, Ahmed F.; Stawinski, Jacek; Hegazy, Lamees; George, Riham F.; Farag, Hanaa; Shalaby, ElSayed M.; Farag, I. S. Ahmed; New J. Chem. 39 (2015) 8017–; doi:10.1039/C5NJ01109D

data_7055042
_publ_section_title
;
 Synthesis and DFT studies of an antitumor active spiro-oxindole
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8017
_journal_paper_doi               10.1039/C5NJ01109D
_journal_volume                  39
_journal_year                    2015
_chemical_compound_source        'Local laboratory  '
_chemical_formula_moiety         'C37 H42 N4 O3'
_chemical_formula_sum            'C37 H42 N4 O3'
_chemical_formula_weight         590.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_doi                 10.5517/cc13t4fh
_audit_update_record
;
2014-12-13 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6007(10)
_cell_length_b                   11.3683(10)
_cell_length_c                   20.5655(10)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.910
_cell_volume                     3361.2(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7811
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type
;Nonius KappaCCD 
diffractometer
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Platlets '
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9671
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.2446
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0122393
_refine_ls_shift/su_mean         0.0005882
_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: 
 324. 363. 322. 122. 14.8 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1288
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0979
_reflns_limit_h_max              18
_reflns_limit_h_min              -21
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2015
_reflns_number_total             7722
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c5nj01109d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055042.cif.'
_cod_original_cell_volume        3361.18(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055042