Triflic acid-promoted cycloisomerization of 2-alkynylphenyl isothiocyanates and isocyanates: a novel synthetic method for a variety of indole derivatives.
Saito, Takao; Sonoki, Yoshihiko; Otani, Takashi; Kutsumura, Noriki; Organic & biomolecular chemistry 12 (2014) 8398–8407; doi:10.1039/c4ob00825a

data_7153921
_publ_section_title
;
 Triflic acid-promoted cycloisomerization of 2-alkynylphenyl
 isothiocyanates and isocyanates: a novel synthetic method for a variety
 of indole derivatives.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8398
_journal_page_last               8407
_journal_paper_doi               10.1039/c4ob00825a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C14 H13 N O'
_chemical_formula_weight         211.25
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_cell_angle_beta                 105.352(2)
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_cell_length_a                   10.8131(16)
_cell_length_b                   6.5022(10)
_cell_length_c                   16.577(3)
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_cell_measurement_temperature    291
_cell_measurement_theta_max      25.91
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_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'
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_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 8.333
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_diffrn_measured_fraction_theta_max 0.979
_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_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9969
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.04
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_refine_ls_number_parameters     197
_refine_ls_number_reflns         2526
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_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1000P)^2^+0.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1683
_reflns_number_total             2526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00825a2.cif
_cod_data_source_block           2621
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153920--7153921.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7153921