Synthesis of rocaglamide derivatives and evaluation of their Wnt signal inhibitory activities.
Arai, Midori A.; Kofuji, Yuuki; Tanaka, Yuuki; Yanase, Natsuki; Yamaku, Kazuki; Fuentes, Rolly G.; Karmakar, Utpal Kumar; Ishibashi, Masami; Organic & biomolecular chemistry 14 (2016) 3061–3068; doi:10.1039/c5ob02537k

data_7154982
_publ_section_title
;
 Synthesis of rocaglamide derivatives and evaluation of their Wnt signal
 inhibitory activities.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3061
_journal_page_last               3068
_journal_paper_doi               10.1039/c5ob02537k
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C25 H21 Br O8 S'
_chemical_formula_sum            'C25 H21 Br O8 S'
_chemical_formula_weight         561.40
_chemical_name_systematic        'rocaglamide 23c'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.3070(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1283(3)
_cell_length_b                   29.5193(7)
_cell_length_c                   7.79325(19)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.00
_cell_volume                     2430.51(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26111
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.535
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.940
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3993
_reflns_number_gt                1572
_reflns_number_total             4455
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ob02537k2.cif
_cod_data_source_block           150730tanaka04
_cod_depositor_comments
'Adding full bibliography for 7154982--7154984.cif.'
_cod_database_code               7154982