Iron(III) Halide or Iodine-Promoted Synthesis of 3-Haloindene Derivatives from o-Alkynylarene Chalcones
Sikkandarkani, Akbar; Kannupal, Srinivasan; RSC Adv.  (2014) –; doi:10.1039/C4RA14935A

data_7219050
_publ_section_title
;
 Iron(III) Halide or Iodine-Promoted Synthesis of 3-Haloindene Derivatives
 from o-Alkynylarene Chalcones
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14935A
_journal_year                    2014
_chemical_formula_sum            'C24 H16 I O3'
_chemical_formula_weight         479.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-06 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                60.652(13)
_cell_angle_beta                 80.763(11)
_cell_angle_gamma                83.718(11)
_cell_formula_units_Z            4
_cell_length_a                   12.2994(16)
_cell_length_b                   13.4828(18)
_cell_length_c                   13.6652(17)
_cell_measurement_reflns_used    15813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.62
_cell_volume                     1948.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.2227
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ORange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.2250
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                2841
_reflns_number_total             8931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14935a2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1948.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219050