Unexpected iron(III) chloride-catalysed dimerisation of 1,1,3-trisubstituted-prop-2-yn-1-ols as an expedient route to highly conjugated indenes.
Rao, Weidong; Chan, Philip Wai Hong; Organic & biomolecular chemistry 8 (2010) 4016–4025; doi:10.1039/c003522j

data_7153362
_publ_section_title
;
 Unexpected iron(III) chloride-catalysed dimerisation of
 1,1,3-trisubstituted-prop-2-yn-1-ols as an expedient route to highly
 conjugated indenes.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4016
_journal_page_last               4025
_journal_paper_doi               10.1039/c003522j
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C50 H44 O2'
_chemical_formula_sum            'C50 H44 O2'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                82.3190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3273(3)
_cell_length_b                   14.4418(4)
_cell_length_c                   14.7088(4)
_cell_measurement_reflns_used    7702
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_cell_measurement_theta_min      2.32
_cell_volume                     1903.91(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.0903
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                6559
_reflns_number_total             10178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003522j.txt
_cod_data_source_block           chan30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1903.91(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153362