Rational design, synthesis and 2D-QSAR studies of antiproliferative tropane-based compounds
Girgis, AS; Ismail, Nasser Saad; George, Riham F.; Serya, Rabah; Baselious, Fady N.; El-Manawaty, May; Shalaby, ElSayed M.; RSC Adv.  (2016) –; doi:10.1039/C6RA21486J

data_7226797
_publ_section_title
;
 Rational design, synthesis and 2D-QSAR studies of antiproliferative
 tropane-based compounds
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21486J
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H27 N3'
_chemical_formula_sum            'C28 H27 N3'
_chemical_formula_weight         405.54
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-08-14 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.02160(10)
_cell_length_b                   18.9648(4)
_cell_length_c                   19.6590(5)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2245.03(8)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.880
_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_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4030
_diffrn_reflns_theta_full        27.589
_diffrn_reflns_theta_max         33.646
_diffrn_reflns_theta_min         2.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -11(11)
_refine_ls_extinction_coef       460(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0001725
_refine_ls_shift/su_mean         0.0000364
_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: 
 79.1 33.8 65.3 7.11 -7.81 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1017
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0775
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                1254
_reflns_number_total             4030
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      2.16
_oxford_refine_ls_r_factor_ref   0.0376
_oxford_refine_ls_scale          1.010(7)
_oxford_reflns_number_all        4030
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_publcif_datablock.id            {27ae4695-e908-40fb-90ac-31615b82e668}
_cod_data_source_file            c6ra21486j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2245.03(6)
_cod_original_sg_symbol_H-M      'P c 21 n '
_cod_database_code               7226797