Highly stereo-selective synthesis of (Z)-2,3-diiodo-1,4-diarylbut-2-ene-1,4-diones via oxidative iodination of 1,4-diarylbuta-1,3-diynes
Singha, Raju; Dhara, Shubhendu; Ray, Jayanta K.; RSC Advances 3 (2013) 23989–; doi:10.1039/c3ra44965c

data_7235288
_publ_section_title
;
 Highly stereo-selective synthesis of
 (Z)-2,3-diiodo-1,4-diarylbut-2-ene-1,4-diones via oxidative iodination of
 1,4-diarylbuta-1,3-diynes
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              23989
_journal_paper_doi               10.1039/c3ra44965c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C32 H20 I4 O4'
_chemical_formula_weight         976.08
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.501(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.590(4)
_cell_length_b                   7.2248(16)
_cell_length_c                   14.053(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1581.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9679
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    3.975
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1325
_reflns_number_total             1594
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ra44965c.cif
_cod_data_source_block           rs-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1581.4(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7235288