Synthesis of Functionalized 1H-Indenes and Benzofulvenes through Iodocyclization of o-(Alkynyl)styrenes.
García-García, Patricia; Sanjuán, Ana M; Rashid, Muhammad A.; Martínez-Cuezva, Alberto; Fernández-Rodríguez, Manuel A; Rodríguez, Félix; Sanz, Roberto; The Journal of organic chemistry 82 (2017) 1155–1165; doi:10.1021/acs.joc.6b02788

data_4032309
_publ_section_title
;
 Synthesis of Functionalized 1H-Indenes and Benzofulvenes through
 Iodocyclization of o-(Alkynyl)styrenes.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1155
_journal_page_last               1165
_journal_paper_doi               10.1021/acs.joc.6b02788
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C28 H19 I'
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.5590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6615(8)
_cell_length_b                   11.4317(9)
_cell_length_c                   17.7583(14)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.34
_cell_volume                     2120.5(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.671568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(SHELDRICK,2001)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
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_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.8601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3422
_reflns_number_total             3739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b02788_si_002.cif
_cod_data_source_block           datosm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4032309